Li4Fe(BO3)2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(18), one O(24), one O(8), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(9)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(17), one O(23), one O(7), and two equivalent O(10) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(10)O4 tetrahedra, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(19), one O(21), one O(5), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(11)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(20), one O(22), one O(6), and two equivalent O(12) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(16)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(12)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(19), one O(21), one O(3), and two equivalent O(13) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(13)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(20), one O(22), one O(4), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(10)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(14)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(18), one O(2), one O(24), and two equivalent O(15) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(12)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Li(7)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(15)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(17), one O(23), and two equivalent O(16) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(11)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(16)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the ninth Li site, Li(9) is bonded to one O(3), one O(9), and two equivalent O(18) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(9)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Li(7)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. In the tenth Li site, Li(10) is bonded to one O(10), one O(4), and two equivalent O(17) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(10)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(11), and two equivalent O(19) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(11)O4 tetrahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the twelfth Li site, Li(12) is bonded to one O(12), one O(2), and two equivalent O(20) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. In the thirteenth Li site, Li(13) is bonded to one O(13), one O(7), and two equivalent O(21) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(13)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. In the fourteenth Li site, Li(14) is bonded to one O(14), one O(8), and two equivalent O(22) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(14)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the fifteenth Li site, Li(15) is bonded to one O(15), one O(5), and two equivalent O(24) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(15)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the sixteenth Li site, Li(16) is bonded to one O(16), one O(6), and two equivalent O(23) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(15), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(10)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(16), one O(9), two equivalent O(1), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(13), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(17) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(12), one O(18), and one O(2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(19), one O(3), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(20), and one O(4) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(5) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(22), and one O(6) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(13), one O(23), and one O(7) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(14), one O(24), and one O(8) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(11), one Li(8), two equivalent Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(12), one Li(7), two equivalent Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(5), one Li(9), two equivalent Fe(4), and one B(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(10), one Li(6), two equivalent Fe(2), and one B(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(15), one Li(3), two equivalent Fe(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(16), one Li(4), two equivalent Fe(4), and one B(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(13), one Li(2), two equivalent Fe(1), and one B(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), two equivalent Fe(3), and one B(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(9), two equivalent Li(1), one Fe(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(10), two equivalent Li(2), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(11), two equivalent Li(3), one Fe(2), and one B(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(12), two equivalent Li(4), one Fe(4), and one B(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(13), two equivalent Li(5), one Fe(4), and one B(7) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(14), two equivalent Li(6), one Fe(2), and one B(8) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(15), two equivalent Li(7), one Fe(1), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(16), two equivalent Li(8), one Fe(3), and one B(6) atom. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(8), two equivalent Li(10), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(7), two equivalent Li(9), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(5), two equivalent Li(11), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twentieth O site, O(20) is bonded to one Li(4), one Li(6), two equivalent Li(12), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-first O site, O(21) is bonded to one Li(3), one Li(5), two equivalent Li(13), and one B(5) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-second O site, O(22) is bonded to one Li(4), one Li(6), two equivalent Li(14), and one B(6) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O(23) is bonded to one Li(2), one Li(8), two equivalent Li(16), and one B(7) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-fourth O site, O(24) is bonded to one Li(1), one Li(7), two equivalent Li(15), and one B(8) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids.
Li4Fe(BO3)2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(18), one O(24), one O(8), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(9)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. The Li(1)-O(18) bond length is 2.12 Å. The Li(1)-O(24) bond length is 1.93 Å. The Li(1)-O(8) bond length is 2.33 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Li(1)-O(9) bond length. In the second Li site, Li(2) is bonded to one O(17), one O(23), one O(7), and two equivalent O(10) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(10)O4 tetrahedra, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The Li(2)-O(17) bond length is 2.12 Å. The Li(2)-O(23) bond length is 1.94 Å. The Li(2)-O(7) bond length is 2.33 Å. Both Li(2)-O(10) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(19), one O(21), one O(5), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(11)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The Li(3)-O(19) bond length is 2.12 Å. The Li(3)-O(21) bond length is 1.93 Å. The Li(3)-O(5) bond length is 2.35 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(3)-O(11) bond length. In the fourth Li site, Li(4) is bonded to one O(20), one O(22), one O(6), and two equivalent O(12) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(16)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(12)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The Li(4)-O(20) bond length is 2.13 Å. The Li(4)-O(22) bond length is 1.93 Å. The Li(4)-O(6) bond length is 2.33 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(4)-O(12) bond length. In the fifth Li site, Li(5) is bonded to one O(19), one O(21), one O(3), and two equivalent O(13) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(13)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Li(5)-O(19) bond length is 1.93 Å. The Li(5)-O(21) bond length is 2.13 Å. The Li(5)-O(3) bond length is 2.33 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(5)-O(13) bond length. In the sixth Li site, Li(6) is bonded to one O(20), one O(22), one O(4), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(10)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(14)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Li(6)-O(20) bond length is 1.93 Å. The Li(6)-O(22) bond length is 2.12 Å. The Li(6)-O(4) bond length is 2.34 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Li(6)-O(14) bond length. In the seventh Li site, Li(7) is bonded to one O(18), one O(2), one O(24), and two equivalent O(15) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(12)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Li(7)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(15)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(7)-O(18) bond length is 1.94 Å. The Li(7)-O(2) bond length is 2.33 Å. The Li(7)-O(24) bond length is 2.13 Å. Both Li(7)-O(15) bond lengths are 1.99 Å. In the eighth Li site, Li(8) is bonded to one O(1), one O(17), one O(23), and two equivalent O(16) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(11)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(16)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The Li(8)-O(1) bond length is 2.33 Å. The Li(8)-O(17) bond length is 1.93 Å. The Li(8)-O(23) bond length is 2.12 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Li(8)-O(16) bond length. In the ninth Li site, Li(9) is bonded to one O(3), one O(9), and two equivalent O(18) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(9)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Li(7)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. The Li(9)-O(3) bond length is 1.95 Å. The Li(9)-O(9) bond length is 2.01 Å. Both Li(9)-O(18) bond lengths are 1.91 Å. In the tenth Li site, Li(10) is bonded to one O(10), one O(4), and two equivalent O(17) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(10)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. The Li(10)-O(10) bond length is 2.01 Å. The Li(10)-O(4) bond length is 1.95 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Li(10)-O(17) bond length. In the eleventh Li site, Li(11) is bonded to one O(1), one O(11), and two equivalent O(19) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(11)O4 tetrahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. The Li(11)-O(1) bond length is 1.95 Å. The Li(11)-O(11) bond length is 2.00 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Li(11)-O(19) bond length. In the twelfth Li site, Li(12) is bonded to one O(12), one O(2), and two equivalent O(20) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. The Li(12)-O(12) bond length is 2.00 Å. The Li(12)-O(2) bond length is 1.95 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Li(12)-O(20) bond length. In the thirteenth Li site, Li(13) is bonded to one O(13), one O(7), and two equivalent O(21) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(13)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. The Li(13)-O(13) bond length is 2.00 Å. The Li(13)-O(7) bond length is 1.95 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Li(13)-O(21) bond length. In the fourteenth Li site, Li(14) is bonded to one O(14), one O(8), and two equivalent O(22) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(14)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. The Li(14)-O(14) bond length is 2.00 Å. The Li(14)-O(8) bond length is 1.95 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Li(14)-O(22) bond length. In the fifteenth Li site, Li(15) is bonded to one O(15), one O(5), and two equivalent O(24) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(15)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. The Li(15)-O(15) bond length is 2.01 Å. The Li(15)-O(5) bond length is 1.95 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Li(15)-O(24) bond length. In the sixteenth Li site, Li(16) is bonded to one O(16), one O(6), and two equivalent O(23) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. The Li(16)-O(16) bond length is 2.01 Å. The Li(16)-O(6) bond length is 1.95 Å. Both Li(16)-O(23) bond lengths are 1.91 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(15), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(10)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. The Fe(1)-O(10) bond length is 2.47 Å. The Fe(1)-O(15) bond length is 2.47 Å. There is one shorter (2.10 Å) and one longer (2.25 Å) Fe(1)-O(2) bond length. There is one shorter (2.10 Å) and one longer (2.25 Å) Fe(1)-O(7) bond length. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. The Fe(2)-O(11) bond length is 2.48 Å. The Fe(2)-O(14) bond length is 2.48 Å. There is one shorter (2.11 Å) and one longer (2.24 Å) Fe(2)-O(4) bond length. There is one shorter (2.11 Å) and one longer (2.24 Å) Fe(2)-O(5) bond length. In the third Fe site, Fe(3) is bonded to one O(16), one O(9), two equivalent O(1), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. The Fe(3)-O(16) bond length is 2.47 Å. The Fe(3)-O(9) bond length is 2.48 Å. There is one shorter (2.09 Å) and one longer (2.26 Å) Fe(3)-O(1) bond length. There is one shorter (2.09 Å) and one longer (2.26 Å) Fe(3)-O(8) bond length. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(13), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. The Fe(4)-O(12) bond length is 2.48 Å. The Fe(4)-O(13) bond length is 2.48 Å. There is one shorter (2.10 Å) and one longer (2.25 Å) Fe(4)-O(3) bond length. There is one shorter (2.10 Å) and one longer (2.25 Å) Fe(4)-O(6) bond length. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(17) atom. The B(1)-O(1) bond length is 1.43 Å. The B(1)-O(11) bond length is 1.39 Å. The B(1)-O(17) bond length is 1.37 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(12), one O(18), and one O(2) atom. The B(2)-O(12) bond length is 1.39 Å. The B(2)-O(18) bond length is 1.37 Å. The B(2)-O(2) bond length is 1.43 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(19), one O(3), and one O(9) atom. The B(3)-O(19) bond length is 1.37 Å. The B(3)-O(3) bond length is 1.43 Å. The B(3)-O(9) bond length is 1.39 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(20), and one O(4) atom. The B(4)-O(10) bond length is 1.39 Å. The B(4)-O(20) bond length is 1.37 Å. The B(4)-O(4) bond length is 1.43 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(5) atom. The B(5)-O(15) bond length is 1.39 Å. The B(5)-O(21) bond length is 1.37 Å. The B(5)-O(5) bond length is 1.43 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(22), and one O(6) atom. The B(6)-O(16) bond length is 1.39 Å. The B(6)-O(22) bond length is 1.37 Å. The B(6)-O(6) bond length is 1.43 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(13), one O(23), and one O(7) atom. The B(7)-O(13) bond length is 1.39 Å. The B(7)-O(23) bond length is 1.37 Å. The B(7)-O(7) bond length is 1.43 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(14), one O(24), and one O(8) atom. The B(8)-O(14) bond length is 1.39 Å. The B(8)-O(24) bond length is 1.37 Å. The B(8)-O(8) bond length is 1.43 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(11), one Li(8), two equivalent Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(12), one Li(7), two equivalent Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(5), one Li(9), two equivalent Fe(4), and one B(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(10), one Li(6), two equivalent Fe(2), and one B(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(15), one Li(3), two equivalent Fe(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(16), one Li(4), two equivalent Fe(4), and one B(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(13), one Li(2), two equivalent Fe(1), and one B(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), two equivalent Fe(3), and one B(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(9), two equivalent Li(1), one Fe(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(10), two equivalent Li(2), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(11), two equivalent Li(3), one Fe(2), and one B(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(12), two equivalent Li(4), one Fe(4), and one B(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(13), two equivalent Li(5), one Fe(4), and one B(7) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(14), two equivalent Li(6), one Fe(2), and one B(8) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(15), two equivalent Li(7), one Fe(1), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(16), two equivalent Li(8), one Fe(3), and one B(6) atom. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(8), two equivalent Li(10), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(7), two equivalent Li(9), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(5), two equivalent Li(11), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twentieth O site, O(20) is bonded to one Li(4), one Li(6), two equivalent Li(12), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-first O site, O(21) is bonded to one Li(3), one Li(5), two equivalent Li(13), and one B(5) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-second O site, O(22) is bonded to one Li(4), one Li(6), two equivalent Li(14), and one B(6) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O(23) is bonded to one Li(2), one Li(8), two equivalent Li(16), and one B(7) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-fourth O site, O(24) is bonded to one Li(1), one Li(7), two equivalent Li(15), and one B(8) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids.