LiMn4(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(11), one O(5), one O(6), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(3)O5 trigonal bipyramid. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Mn(4)O6 pentagonal pyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(5), and two equivalent O(7) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 pentagonal pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(3), one O(8), and two equivalent O(2) atoms to form distorted MnO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Mn(3)O5 trigonal bipyramid,  an edgeedge with one Mn(4)O6 pentagonal pyramid,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 pentagonal pyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Mn(4)O6 pentagonal pyramid. In the second P site, P(2) is bonded to one O(1), one O(11), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 pentagonal pyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and corners with two equivalent Li(1)O4 trigonal pyramids. In the third P site, P(3) is bonded to one O(2), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(4)O6 pentagonal pyramids, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(4), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Mn(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Mn(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(3), one Mn(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(4), and one P(1) atom.
LiMn4(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(11), one O(5), one O(6), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, and  a cornercorner with one Mn(3)O5 trigonal bipyramid. The Li(1)-O(11) bond length is 2.15 Å. The Li(1)-O(5) bond length is 2.03 Å. The Li(1)-O(6) bond length is 2.23 Å. The Li(1)-O(9) bond length is 2.24 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(6), one O(8), and two equivalent O(4) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Mn(4)O6 pentagonal pyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Mn(1)-O(3) bond length is 2.14 Å. The Mn(1)-O(6) bond length is 2.14 Å. The Mn(1)-O(8) bond length is 2.20 Å. There is one shorter (2.08 Å) and one longer (2.35 Å) Mn(1)-O(4) bond length. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), and one O(9) atom. The Mn(2)-O(1) bond length is 2.23 Å. The Mn(2)-O(10) bond length is 2.22 Å. The Mn(2)-O(11) bond length is 2.13 Å. The Mn(2)-O(12) bond length is 2.27 Å. The Mn(2)-O(2) bond length is 2.51 Å. The Mn(2)-O(9) bond length is 2.31 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(10), one O(5), and two equivalent O(7) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 pentagonal pyramid,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(3)-O(1) bond length is 2.09 Å. The Mn(3)-O(10) bond length is 2.27 Å. The Mn(3)-O(5) bond length is 2.12 Å. There is one shorter (2.15 Å) and one longer (2.22 Å) Mn(3)-O(7) bond length. In the fourth Mn site, Mn(4) is bonded to one O(10), one O(12), one O(3), one O(8), and two equivalent O(2) atoms to form distorted MnO6 pentagonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Mn(3)O5 trigonal bipyramid,  an edgeedge with one Mn(4)O6 pentagonal pyramid,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Mn(4)-O(10) bond length is 2.38 Å. The Mn(4)-O(12) bond length is 2.21 Å. The Mn(4)-O(3) bond length is 2.13 Å. The Mn(4)-O(8) bond length is 2.21 Å. There is one shorter (2.11 Å) and one longer (2.25 Å) Mn(4)-O(2) bond length. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(12), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 pentagonal pyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid, and  an edgeedge with one Mn(4)O6 pentagonal pyramid. The P(1)-O(10) bond length is 1.59 Å. The P(1)-O(12) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(11), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(4)O6 pentagonal pyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and corners with two equivalent Li(1)O4 trigonal pyramids. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(8) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(2), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(4)O6 pentagonal pyramids, corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  a cornercorner with one Li(1)O4 trigonal pyramid. The P(3)-O(2) bond length is 1.58 Å. The P(3)-O(4) bond length is 1.56 Å. The P(3)-O(7) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.53 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one P(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(2), two equivalent Mn(4), and one P(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Mn(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Mn(3) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(4), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one P(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Mn(2), one Mn(3), one Mn(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(4), and one P(1) atom.