DOE OSTI2020
LiCrPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO5 square pyramid, corners with two equivalent LiO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.13 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with two equivalent CrO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids and a cornercorner with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 square pyramids and corners with three equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form distorted corner-sharing OLiCr2P tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr2+, and one P5+ atom to form distorted corner-sharing OLiCr2P trigonal pyramids. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.