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Title: Materials Data on V4Cr2O13 by Materials Project

Abstract

V4Cr2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharingmore » octahedra tilt angles range from 23–35°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr3+ atoms.« less

Publication Date:
Other Number(s):
mp-851269
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; V4Cr2O13; Cr-O-V
OSTI Identifier:
1308987
DOI:
https://doi.org/10.17188/1308987

Citation Formats

The Materials Project. Materials Data on V4Cr2O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308987.
The Materials Project. Materials Data on V4Cr2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1308987
The Materials Project. 2020. "Materials Data on V4Cr2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1308987. https://www.osti.gov/servlets/purl/1308987. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308987,
title = {Materials Data on V4Cr2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {V4Cr2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–47°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CrO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one V5+ and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr3+ atoms.},
doi = {10.17188/1308987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}