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Title: Materials Data on VCuBi2O7 by Materials Project

Abstract

VCuBi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- ismore » bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one Bi4+ atom. In the seventh O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1191650
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; VCuBi2O7; Bi-Cu-O-V
OSTI Identifier:
1707105
DOI:
https://doi.org/10.17188/1707105

Citation Formats

The Materials Project. Materials Data on VCuBi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707105.
The Materials Project. Materials Data on VCuBi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1707105
The Materials Project. 2020. "Materials Data on VCuBi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1707105. https://www.osti.gov/servlets/purl/1707105. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707105,
title = {Materials Data on VCuBi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {VCuBi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one Bi4+ atom. In the seventh O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra.},
doi = {10.17188/1707105},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}