Li3CrP2HO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP tetrahedra.
Li3CrP2HO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.18 Å. Both Li(1)-O(3) bond lengths are 2.13 Å. Both Li(1)-O(4) bond lengths are 2.34 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. The Li(2)-O(1) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(4) bond length is 2.01 Å. There is one shorter (2.44 Å) and one longer (2.64 Å) Li(2)-O(3) bond length. Cr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.09 Å. Both Cr(1)-O(3) bond lengths are 2.46 Å. Both Cr(1)-O(4) bond lengths are 2.10 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-58°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.59 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.56 Å. H(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both H(1)-O(2) bond lengths are 1.21 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Cr(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one P(1), and one H(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Cr(1), and one P(1) atom to form distorted corner-sharing OLi2CrP tetrahedra.