Li2Cr(PO4)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(7) atom. Cr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cr(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one P(2) atom.
Li2Cr(PO4)2 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(7), and one O(8) atom. The Li(1)-O(1) bond length is 2.35 Å. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.28 Å. The Li(1)-O(7) bond length is 2.18 Å. The Li(1)-O(8) bond length is 2.14 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(7) atom. The Li(2)-O(2) bond length is 1.93 Å. The Li(2)-O(4) bond length is 2.20 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(7) bond length is 1.92 Å. Cr(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. The Cr(1)-O(1) bond length is 2.02 Å. The Cr(1)-O(3) bond length is 2.00 Å. The Cr(1)-O(4) bond length is 2.06 Å. The Cr(1)-O(5) bond length is 2.02 Å. The Cr(1)-O(6) bond length is 1.95 Å. The Cr(1)-O(8) bond length is 2.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-46°. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(4) bond length is 1.57 Å. The P(2)-O(7) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.57 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Cr(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Cr(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Cr(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one P(2) atom.