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Title: Materials Data on BaV2ZnO7 by Materials Project

Abstract

BaZnV2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Zn–O bond lengths are 2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, onemore » V5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1214368
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; BaV2ZnO7; Ba-O-V-Zn
OSTI Identifier:
1751253
DOI:
https://doi.org/10.17188/1751253

Citation Formats

The Materials Project. Materials Data on BaV2ZnO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751253.
The Materials Project. Materials Data on BaV2ZnO7 by Materials Project. United States. doi:https://doi.org/10.17188/1751253
The Materials Project. 2020. "Materials Data on BaV2ZnO7 by Materials Project". United States. doi:https://doi.org/10.17188/1751253. https://www.osti.gov/servlets/purl/1751253. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751253,
title = {Materials Data on BaV2ZnO7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZnV2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Zn–O bond lengths are 2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Zn2+ atom.},
doi = {10.17188/1751253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}