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Title: Materials Data on Li2Cr5(PO4)4 by Materials Project

Abstract

Li2Cr5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.15 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.05 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 CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 trigonal bipyramids.more » There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1101544
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; Li2Cr5(PO4)4; Cr-Li-O-P
OSTI Identifier:
1689063
DOI:
https://doi.org/10.17188/1689063

Citation Formats

The Materials Project. Materials Data on Li2Cr5(PO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689063.
The Materials Project. Materials Data on Li2Cr5(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1689063
The Materials Project. 2020. "Materials Data on Li2Cr5(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1689063. https://www.osti.gov/servlets/purl/1689063. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1689063,
title = {Materials Data on Li2Cr5(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.15 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.05 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 CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one 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.},
doi = {10.17188/1689063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}