LiCr2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), one O(8), and one O(9) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the third P site, P(3) is bonded to one O(1), one O(12), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to 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 Cr(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(3) atom.
LiCr2(PO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(5), one O(8), and one O(9) atom. The Li(1)-O(4) bond length is 1.95 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(8) bond length is 2.01 Å. The Li(1)-O(9) bond length is 2.10 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(4), and one O(7) atom to form CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Cr(1)-O(1) bond length is 1.89 Å. The Cr(1)-O(10) bond length is 1.90 Å. The Cr(1)-O(11) bond length is 1.93 Å. The Cr(1)-O(12) bond length is 1.93 Å. The Cr(1)-O(4) bond length is 2.02 Å. The Cr(1)-O(7) bond length is 1.90 Å. In the second Cr site, Cr(2) is bonded to one O(2), one O(3), one O(5), one O(6), one O(8), and one O(9) atom to form CrO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Cr(2)-O(2) bond length is 1.93 Å. The Cr(2)-O(3) bond length is 1.95 Å. The Cr(2)-O(5) bond length is 1.98 Å. The Cr(2)-O(6) bond length is 1.90 Å. The Cr(2)-O(8) bond length is 2.01 Å. The Cr(2)-O(9) bond length is 1.99 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. The P(1)-O(2) 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 1.55 Å. The P(1)-O(7) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(11) bond length is 1.52 Å. The P(2)-O(8) bond length is 1.56 Å. The P(2)-O(9) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(1), one O(12), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Cr(1)O6 octahedra and corners with two equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-45°. The P(3)-O(1) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.54 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(5) bond length is 1.57 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cr(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to 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 Cr(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Cr(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cr(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one P(3) atom.