DOI: 10.17188/1300007
title: Materials Data on Li5CrP2(O4F)2 by Materials Project

description: Li5CrP2(O4F)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form distorted LiO4F2 octahedra that share corners with two LiO3F3 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.05 Å) and two longer (2.19 Å) Li–O bond lengths. There are one shorter (2.31 Å) and one longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Li–O bond lengths are 2.02 Å. All Li–F bond lengths are 2.36 Å. In the third Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. All Li–O bond lengths are 2.09 Å. All Li–F bond lengths are 2.11 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. All Li–O bond lengths are 2.05 Å. All Li–F bond lengths are 2.37 Å. In the fifth Li1+ site, Li1+ is bonded to three equivalent O2- and three equivalent F1- atoms to form LiO3F3 octahedra that share corners with three equivalent LiO4F2 octahedra, corners with three equivalent PO4 tetrahedra, and edges with three equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 39°. All Li–O bond lengths are 2.10 Å. All Li–F bond lengths are 2.11 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.45 Å. The Li–F bond length is 1.97 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. The Li–F bond length is 1.99 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are three shorter (2.25 Å) and three longer (2.62 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are three shorter (2.28 Å) and three longer (2.43 Å) Li–O bond lengths. Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra and edges with four LiO4F2 octahedra. There is two shorter (1.95 Å) and two longer (2.04 Å) Cr–O bond length. Both Cr–F bond lengths are 1.99 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 CrO4F2 octahedra and corners with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There is two shorter (1.54 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 two equivalent CrO4F2 octahedra and corners with five LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. 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 distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Cr3+ atom.