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Title: Materials Data on V2ZnO4 by Materials Project

Abstract

ZnV2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.92–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bondedmore » in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mvc-12029
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; V2ZnO4; O-V-Zn
OSTI Identifier:
1318409
DOI:
https://doi.org/10.17188/1318409

Citation Formats

The Materials Project. Materials Data on V2ZnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318409.
The Materials Project. Materials Data on V2ZnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1318409
The Materials Project. 2020. "Materials Data on V2ZnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1318409. https://www.osti.gov/servlets/purl/1318409. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1318409,
title = {Materials Data on V2ZnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnV2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.92–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.23–2.65 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three V3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OV3Zn2 trigonal bipyramids.},
doi = {10.17188/1318409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}