Materials Data on LiCrPO4F by Materials Project
LiCrPO4F 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 in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.51 Å. There are one shorter (2.57 Å) and one longer (2.65 Å) Li–F bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.03 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with two equivalent CrO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 Å. Both Cr–F bond lengths are 1.98 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 four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. 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 in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Cr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cr3+ atoms.