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Title: Materials Data on Ba2V2Te2O11 by Materials Project

Abstract

Ba2V2Te2O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. There are two 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 TeO5 square pyramids. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent TeO5 square pyramids. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one TeO5 square pyramid. There are a spread of Te–O bond distances rangingmore » from 1.86–2.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V5+, and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-1204192
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; Ba2V2Te2O11; Ba-O-Te-V
OSTI Identifier:
1745765
DOI:
https://doi.org/10.17188/1745765

Citation Formats

The Materials Project. Materials Data on Ba2V2Te2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745765.
The Materials Project. Materials Data on Ba2V2Te2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1745765
The Materials Project. 2020. "Materials Data on Ba2V2Te2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1745765. https://www.osti.gov/servlets/purl/1745765. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745765,
title = {Materials Data on Ba2V2Te2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2V2Te2O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. There are two 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 TeO5 square pyramids. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent TeO5 square pyramids. There are a spread of V–O bond distances ranging from 1.70–1.84 Å. Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one TeO5 square pyramid. There are a spread of Te–O bond distances ranging from 1.86–2.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one V5+, and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one V5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom.},
doi = {10.17188/1745765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}