LiCrPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(8) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), one O(5), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Cr(1), one Cr(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Cr(1), one Cr(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), and one P(1) atom.
LiCrPO4 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.07 Å. The Li(1)-O(5) bond length is 1.99 Å. There is one shorter (2.55 Å) and one longer (2.59 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and one O(8) atom. The Li(2)-O(4) bond length is 1.98 Å. The Li(2)-O(6) bond length is 2.06 Å. The Li(2)-O(7) bond length is 2.02 Å. The Li(2)-O(8) bond length is 2.40 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom. The Cr(1)-O(1) bond length is 2.10 Å. The Cr(1)-O(2) bond length is 2.08 Å. The Cr(1)-O(4) bond length is 2.68 Å. The Cr(1)-O(5) bond length is 2.14 Å. The Cr(1)-O(7) bond length is 2.38 Å. The Cr(1)-O(8) bond length is 2.13 Å. In the second Cr site, Cr(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Cr(2)-O(1) bond length is 2.09 Å. The Cr(2)-O(3) bond length is 2.18 Å. The Cr(2)-O(4) bond length is 2.31 Å. The Cr(2)-O(5) bond length is 2.30 Å. The Cr(2)-O(6) bond length is 2.47 Å. The Cr(2)-O(8) bond length is 2.11 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), one O(4), and one O(8) atom. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.61 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(1), one O(5), one O(6), and one O(7) atom. The P(2)-O(1) bond length is 1.61 Å. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.52 Å. The P(2)-O(7) bond length is 1.52 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Cr(1), one Cr(2), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Cr(1), one Cr(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Cr(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Cr(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), and one P(1) atom.