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Title: Materials Data on Ba5V5O14 by Materials Project

Abstract

Ba5V5O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.70–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. In the third 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 2.85–3.36 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the second V+3.60+ site, V+3.60+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atomsmore » to form face-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+3.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms.« less

Publication Date:
Other Number(s):
mp-1183410
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; Ba5V5O14; Ba-O-V
OSTI Identifier:
1707049
DOI:
https://doi.org/10.17188/1707049

Citation Formats

The Materials Project. Materials Data on Ba5V5O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707049.
The Materials Project. Materials Data on Ba5V5O14 by Materials Project. United States. doi:https://doi.org/10.17188/1707049
The Materials Project. 2020. "Materials Data on Ba5V5O14 by Materials Project". United States. doi:https://doi.org/10.17188/1707049. https://www.osti.gov/servlets/purl/1707049. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1707049,
title = {Materials Data on Ba5V5O14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5V5O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.70–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. In the third 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 2.85–3.36 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the second V+3.60+ site, V+3.60+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of V–O bond distances ranging from 1.75–1.87 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form face-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.01 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V+3.60+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two V+3.60+ atoms.},
doi = {10.17188/1707049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}