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

Abstract

LiCr4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.74 Å) Li–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.12–2.23 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.18–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All P–O bondmore » lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three 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 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775232
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:
1302951
DOI:
10.17188/1302951

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiCr4(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302951.
Persson, Kristin, & Project, Materials. Materials Data on LiCr4(PO4)3 by Materials Project. United States. doi:10.17188/1302951.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiCr4(PO4)3 by Materials Project". United States. doi:10.17188/1302951. https://www.osti.gov/servlets/purl/1302951. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302951,
title = {Materials Data on LiCr4(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiCr4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.74 Å) Li–O bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.12–2.23 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cr–O bond distances ranging from 2.18–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. All P–O bond lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are three 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 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiCr2P tetrahedra.},
doi = {10.17188/1302951},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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