Title: Materials Data on LiCrPO4F by Materials Project

Abstract

LiCrPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. The Li–F bond length is 2.10 Å. In the second 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 1.87–2.39 Å. The Li–F bond length is 2.58 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. There are one shorter (2.10 Å)more » and one longer (2.40 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. The Li–F bond length is 2.11 Å. In the fifth 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 1.89–2.41 Å. The Li–F bond length is 2.66 Å. In the sixth 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 1.91–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. The Li–F bond length is 2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 1.93 Å. There are eight 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 four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There is one shorter (1.95 Å) and one longer (2.00 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 four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Cr–F bond length. In the third Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There are one shorter (1.96 Å) and one longer (2.05 Å) Cr–F bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are one shorter (1.98 Å) and three longer (2.04 Å) Cr–O bond lengths. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the fifth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.10 Å. There is one shorter (1.96 Å) and one longer (2.02 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the seventh Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the eighth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–F bond lengths. There are eight 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 and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-776662

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; LiCrPO4F; Cr-F-Li-O-P

OSTI Identifier:

1304359

DOI:

https://doi.org/10.17188/1304359