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

Abstract

LiCr4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Li–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.75 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.64 Å. In the third Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. 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 six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spreadmore » of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-697664
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; LiCr4(PO4)3; Cr-Li-O-P
OSTI Identifier:
1285175
DOI:
10.17188/1285175

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCr4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285175.
Persson, Kristin, & Project, Materials. Materials Data on LiCr4(PO4)3 by Materials Project. United States. doi:10.17188/1285175.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCr4(PO4)3 by Materials Project". United States. doi:10.17188/1285175. https://www.osti.gov/servlets/purl/1285175. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1285175,
title = {Materials Data on LiCr4(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCr4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Li–O bond lengths. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.75 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.64 Å. In the third Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. 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 six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two 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 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.},
doi = {10.17188/1285175},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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