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Title: Materials Data on LiCr2P3O13 by Materials Project

Abstract

LiCr2P3O13 crystallizes in the monoclinic C2/c 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 2.52–2.83 Å. Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bondedmore » in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-780125
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; LiCr2P3O13; Cr-Li-O-P
OSTI Identifier:
1306838
DOI:
10.17188/1306838

Citation Formats

The Materials Project. Materials Data on LiCr2P3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306838.
The Materials Project. Materials Data on LiCr2P3O13 by Materials Project. United States. doi:10.17188/1306838.
The Materials Project. 2020. "Materials Data on LiCr2P3O13 by Materials Project". United States. doi:10.17188/1306838. https://www.osti.gov/servlets/purl/1306838. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1306838,
title = {Materials Data on LiCr2P3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCr2P3O13 crystallizes in the monoclinic C2/c 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 2.52–2.83 Å. Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Cr5+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cr5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr5+, and one P5+ atom.},
doi = {10.17188/1306838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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