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Title: Materials Data on LiCr2(PS4)3 by Materials Project

Abstract

LiCr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–S bond distances ranging from 2.62–3.06 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 trigonal bipyramid andmore » edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-778530
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiCr2(PS4)3; Cr-Li-P-S
OSTI Identifier:
1305598
DOI:
10.17188/1305598

Citation Formats

The Materials Project. Materials Data on LiCr2(PS4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305598.
The Materials Project. Materials Data on LiCr2(PS4)3 by Materials Project. United States. doi:10.17188/1305598.
The Materials Project. 2020. "Materials Data on LiCr2(PS4)3 by Materials Project". United States. doi:10.17188/1305598. https://www.osti.gov/servlets/purl/1305598. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305598,
title = {Materials Data on LiCr2(PS4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–S bond distances ranging from 2.62–3.06 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.30–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 trigonal bipyramid and edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.},
doi = {10.17188/1305598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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