LiCrPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-72°. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one P(1) atom.
LiCrPO5 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-72°. The Li(1)-O(1) bond length is 1.85 Å. The Li(1)-O(2) bond length is 1.97 Å. Both Li(1)-O(3) bond lengths are 1.98 Å. Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. Both Cr(1)-O(2) bond lengths are 1.87 Å. Both Cr(1)-O(3) bond lengths are 1.98 Å. Both Cr(1)-O(4) bond lengths are 2.08 Å. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra and corners with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-53°. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.60 Å. Both P(1)-O(3) bond lengths are 1.57 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Cr(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Cr(1) and one P(1) atom.