LiCrP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(24), one O(3), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Cr(2)O5 trigonal bipyramid, and  an edgeedge with one Cr(4)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(13), one O(19), one O(27), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Cr(2)O5 trigonal bipyramid, and  an edgeedge with one Cr(4)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(16), one O(2), one O(25), and one O(28) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra,  an edgeedge with one Cr(1)O5 trigonal bipyramid, and  an edgeedge with one Cr(3)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(15), one O(17), one O(23), one O(26), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Cr(1)O5 trigonal bipyramid, and  an edgeedge with one Cr(3)O5 trigonal bipyramid. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(16), one O(17), one O(25), one O(26), and one O(8) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the second Cr site, Cr(2) is bonded to one O(1), one O(14), one O(20), one O(27), and one O(6) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the third Cr site, Cr(3) is bonded to one O(15), one O(2), one O(23), one O(28), and one O(9) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the fourth Cr site, Cr(4) is bonded to one O(12), one O(13), one O(21), one O(3), and one O(4) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Cr(4)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Cr(2)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(10), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and corners with two equivalent Cr(3)O5 trigonal bipyramids. In the third P site, P(3) is bonded to one O(11), one O(17), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Cr(1)O5 trigonal bipyramids. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(18), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Cr(3)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Cr(1)O5 trigonal bipyramids. In the fifth P site, P(5) is bonded to one O(11), one O(13), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Cr(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Cr(4)O5 trigonal bipyramids. In the sixth P site, P(6) is bonded to one O(12), one O(18), one O(21), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Cr(4)O5 trigonal bipyramids. In the seventh P site, P(7) is bonded to one O(19), one O(20), one O(22), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Cr(2)O5 trigonal bipyramids. In the eighth P site, P(8) is bonded to one O(22), one O(23), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Cr(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and corners with two equivalent Cr(3)O5 trigonal bipyramids. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Cr(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(4), and one P(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cr(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(4), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Cr(4), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(2), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Cr(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Cr(1), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Cr(1), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one P(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Li(2) and one P(7) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(7) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Cr(4) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(7) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(4), one Cr(3), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Li(1) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(1), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(4), one Cr(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(3), one Cr(3), and one P(8) atom.
LiCrP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(24), one O(3), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Cr(2)O5 trigonal bipyramid, and  an edgeedge with one Cr(4)O5 trigonal bipyramid. The Li(1)-O(12) bond length is 2.11 Å. The Li(1)-O(14) bond length is 2.09 Å. The Li(1)-O(24) bond length is 1.87 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(6) bond length is 2.20 Å. In the second Li site, Li(2) is bonded to one O(1), one O(13), one O(19), one O(27), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Cr(2)O5 trigonal bipyramid, and  an edgeedge with one Cr(4)O5 trigonal bipyramid. The Li(2)-O(1) bond length is 2.16 Å. The Li(2)-O(13) bond length is 2.21 Å. The Li(2)-O(19) bond length is 1.87 Å. The Li(2)-O(27) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.12 Å. In the third Li site, Li(3) is bonded to one O(10), one O(16), one O(2), one O(25), and one O(28) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra,  an edgeedge with one Cr(1)O5 trigonal bipyramid, and  an edgeedge with one Cr(3)O5 trigonal bipyramid. The Li(3)-O(10) bond length is 1.87 Å. The Li(3)-O(16) bond length is 2.25 Å. The Li(3)-O(2) bond length is 2.09 Å. The Li(3)-O(25) bond length is 2.11 Å. The Li(3)-O(28) bond length is 2.19 Å. In the fourth Li site, Li(4) is bonded to one O(15), one O(17), one O(23), one O(26), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Cr(1)O5 trigonal bipyramid, and  an edgeedge with one Cr(3)O5 trigonal bipyramid. The Li(4)-O(15) bond length is 2.11 Å. The Li(4)-O(17) bond length is 2.10 Å. The Li(4)-O(23) bond length is 2.21 Å. The Li(4)-O(26) bond length is 2.17 Å. The Li(4)-O(5) bond length is 1.88 Å. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(16), one O(17), one O(25), one O(26), and one O(8) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Cr(1)-O(16) bond length is 1.99 Å. The Cr(1)-O(17) bond length is 2.01 Å. The Cr(1)-O(25) bond length is 1.96 Å. The Cr(1)-O(26) bond length is 2.00 Å. The Cr(1)-O(8) bond length is 1.96 Å. In the second Cr site, Cr(2) is bonded to one O(1), one O(14), one O(20), one O(27), and one O(6) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(7)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The Cr(2)-O(1) bond length is 2.00 Å. The Cr(2)-O(14) bond length is 1.96 Å. The Cr(2)-O(20) bond length is 1.96 Å. The Cr(2)-O(27) bond length is 2.01 Å. The Cr(2)-O(6) bond length is 1.98 Å. In the third Cr site, Cr(3) is bonded to one O(15), one O(2), one O(23), one O(28), and one O(9) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(8)O4 tetrahedra,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The Cr(3)-O(15) bond length is 1.96 Å. The Cr(3)-O(2) bond length is 2.01 Å. The Cr(3)-O(23) bond length is 1.99 Å. The Cr(3)-O(28) bond length is 2.00 Å. The Cr(3)-O(9) bond length is 1.96 Å. In the fourth Cr site, Cr(4) is bonded to one O(12), one O(13), one O(21), one O(3), and one O(4) atom to form CrO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(5)O4 tetrahedra, corners with two equivalent P(6)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The Cr(4)-O(12) bond length is 2.01 Å. The Cr(4)-O(13) bond length is 1.99 Å. The Cr(4)-O(21) bond length is 1.96 Å. The Cr(4)-O(3) bond length is 2.00 Å. The Cr(4)-O(4) bond length is 1.96 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Cr(4)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Cr(2)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.53 Å. The P(1)-O(7) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(2), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and corners with two equivalent Cr(3)O5 trigonal bipyramids. The P(2)-O(10) bond length is 1.48 Å. The P(2)-O(2) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.64 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(11), one O(17), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one P(5)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Cr(1)O5 trigonal bipyramids. The P(3)-O(11) bond length is 1.64 Å. The P(3)-O(17) bond length is 1.56 Å. The P(3)-O(5) bond length is 1.48 Å. The P(3)-O(8) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(15), one O(16), one O(18), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Cr(3)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Cr(1)O5 trigonal bipyramids. The P(4)-O(15) bond length is 1.55 Å. The P(4)-O(16) bond length is 1.53 Å. The P(4)-O(18) bond length is 1.57 Å. The P(4)-O(26) bond length is 1.55 Å. In the fifth P site, P(5) is bonded to one O(11), one O(13), one O(14), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Cr(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Cr(4)O5 trigonal bipyramids. The P(5)-O(11) bond length is 1.57 Å. The P(5)-O(13) bond length is 1.53 Å. The P(5)-O(14) bond length is 1.55 Å. The P(5)-O(3) bond length is 1.55 Å. In the sixth P site, P(6) is bonded to one O(12), one O(18), one O(21), and one O(24) atom to form PO4 tetrahedra that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Cr(4)O5 trigonal bipyramids. The P(6)-O(12) bond length is 1.56 Å. The P(6)-O(18) bond length is 1.64 Å. The P(6)-O(21) bond length is 1.55 Å. The P(6)-O(24) bond length is 1.48 Å. In the seventh P site, P(7) is bonded to one O(19), one O(20), one O(22), and one O(27) atom to form PO4 tetrahedra that share  a cornercorner with one P(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, and corners with two equivalent Cr(2)O5 trigonal bipyramids. The P(7)-O(19) bond length is 1.48 Å. The P(7)-O(20) bond length is 1.55 Å. The P(7)-O(22) bond length is 1.64 Å. The P(7)-O(27) bond length is 1.56 Å. In the eighth P site, P(8) is bonded to one O(22), one O(23), one O(25), and one O(28) atom to form PO4 tetrahedra that share  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Cr(1)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and corners with two equivalent Cr(3)O5 trigonal bipyramids. The P(8)-O(22) bond length is 1.57 Å. The P(8)-O(23) bond length is 1.53 Å. The P(8)-O(25) bond length is 1.55 Å. The P(8)-O(28) bond length is 1.55 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Cr(3), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(4), and one P(5) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Cr(4), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(4) and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Cr(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one P(3) and one P(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(4), and one P(6) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(2), one Cr(4), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(2), and one P(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Cr(3), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Cr(1), and one P(4) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one Cr(1), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one P(4) and one P(6) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Li(2) and one P(7) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(7) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Cr(4) and one P(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one P(7) and one P(8) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(4), one Cr(3), and one P(8) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Li(1) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Cr(1), and one P(8) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(4), one Cr(1), and one P(4) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(3), one Cr(3), and one P(8) atom.