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Title: Materials Data on VCrO3 by Materials Project

Abstract

V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.07 Å. In the fourth V3+ site, V3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the third Cr3+ site, Cr3+ is bondedmore » in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom.« less

Publication Date:
Other Number(s):
mp-770849
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; VCrO3; Cr-O-V
OSTI Identifier:
1300127
DOI:
10.17188/1300127

Citation Formats

The Materials Project. Materials Data on VCrO3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1300127.
The Materials Project. Materials Data on VCrO3 by Materials Project. United States. doi:10.17188/1300127.
The Materials Project. 2014. "Materials Data on VCrO3 by Materials Project". United States. doi:10.17188/1300127. https://www.osti.gov/servlets/purl/1300127. Pub date:Mon Feb 17 00:00:00 EST 2014
@article{osti_1300127,
title = {Materials Data on VCrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {V(CrO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.83–2.45 Å. In the third V3+ site, V3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.07 Å. In the fourth V3+ site, V3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the second Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.73–2.04 Å. In the third Cr3+ site, Cr3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom.},
doi = {10.17188/1300127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

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