LiCrPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent Cr(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 75-78°. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Cr(1)O6 octahedra. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Cr(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra. 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 to one Li(1), two equivalent Cr(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra.
LiCrPO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with six equivalent Cr(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 75-78°. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.30 Å. Both Li(1)-O(2) bond lengths are 2.10 Å. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, corners with six equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Cr(1)O6 octahedra. Both Cr(1)-O(1) bond lengths are 2.45 Å. Both Cr(1)-O(2) bond lengths are 2.05 Å. Both Cr(1)-O(3) bond lengths are 2.16 Å. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with four equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-55°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.60 Å. Both P(1)-O(2) bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Cr(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra. 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 to one Li(1), two equivalent Cr(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra.