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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 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 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 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the fourth 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 1.72–2.07 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 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. In the third Cr3+ site, Cr3+ is bondedmore » in a 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.82–2.47 Å. In the fourth 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 1.71–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-770855
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; VCrO3; Cr-O-V
OSTI Identifier:
1300133
DOI:
https://doi.org/10.17188/1300133

Citation Formats

The Materials Project. Materials Data on VCrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300133.
The Materials Project. Materials Data on VCrO3 by Materials Project. United States. doi:https://doi.org/10.17188/1300133
The Materials Project. 2020. "Materials Data on VCrO3 by Materials Project". United States. doi:https://doi.org/10.17188/1300133. https://www.osti.gov/servlets/purl/1300133. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300133,
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 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.06 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 1.82–2.47 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the fourth 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 1.72–2.07 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 2-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.81–2.48 Å. In the third 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 1.82–2.47 Å. In the fourth 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 1.71–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two V3+ and one Cr3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two V3+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two V3+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two V3+ atoms.},
doi = {10.17188/1300133},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}