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Title: Materials Data on BaVSi2O7 by Materials Project

Abstract

BaVSi2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-1190381
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; BaVSi2O7; Ba-O-Si-V
OSTI Identifier:
1677204
DOI:
https://doi.org/10.17188/1677204

Citation Formats

The Materials Project. Materials Data on BaVSi2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677204.
The Materials Project. Materials Data on BaVSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1677204
The Materials Project. 2019. "Materials Data on BaVSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1677204. https://www.osti.gov/servlets/purl/1677204. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1677204,
title = {Materials Data on BaVSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaVSi2O7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.03 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V4+, and one Si4+ atom.},
doi = {10.17188/1677204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}