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

Abstract

LiCr4(PO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.14 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 2.10–2.27 Å. In the fourth 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 2.02–2.70 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 two equivalent CrO5more » square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO5 square pyramid. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223201
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; LiCr4(PO4)3; Cr-Li-O-P
OSTI Identifier:
1653744
DOI:
https://doi.org/10.17188/1653744

Citation Formats

The Materials Project. Materials Data on LiCr4(PO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653744.
The Materials Project. Materials Data on LiCr4(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1653744
The Materials Project. 2019. "Materials Data on LiCr4(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1653744. https://www.osti.gov/servlets/purl/1653744. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653744,
title = {Materials Data on LiCr4(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr4(PO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.14 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 2.10–2.27 Å. In the fourth 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 2.02–2.70 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 two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO5 square pyramid. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom.},
doi = {10.17188/1653744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}