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Title: Materials Data on LiCr4(PO4)3 by Materials Project

Abstract

LiCr4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.43–2.83 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.71 Å. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.23 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedramore » that share corners with four equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. All P–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form edge-sharing OCr3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form edge-sharing OCr3P tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1306985
Report Number(s):
mp-780337
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiCr4(PO4)3; Cr-Li-O-P

Citation Formats

The Materials Project. Materials Data on LiCr4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306985.
The Materials Project. Materials Data on LiCr4(PO4)3 by Materials Project. United States. https://doi.org/10.17188/1306985
The Materials Project. 2020. "Materials Data on LiCr4(PO4)3 by Materials Project". United States. https://doi.org/10.17188/1306985. https://www.osti.gov/servlets/purl/1306985.
@article{osti_1306985,
title = {Materials Data on LiCr4(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr4(PO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.43–2.83 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.04–2.71 Å. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.23 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. All P–O bond lengths are 1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form edge-sharing OCr3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to three Cr2+ and one P5+ atom to form edge-sharing OCr3P tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Cr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom.},
doi = {10.17188/1306985},
url = {https://www.osti.gov/biblio/1306985}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}