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Title: Materials Data on BaV13O18 by Materials Project

Abstract

BaV13O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to two V+2.62+ and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Ba–V bond lengths. There are a spread of Ba–O bond distances ranging from 2.06–2.69 Å. There are thirteen inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.01 Å. There are a spread of V–O bond distances ranging from 2.07–2.35 Å. In the second V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.01 Å. There are a spread of V–O bond distances ranging from 2.16–2.45 Å. In the third V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.11–2.19 Å. In the fourth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to two V+2.62+ and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.17 Å) V–V bond lengths. There are a spread ofmore » V–O bond distances ranging from 2.05–2.32 Å. In the fifth V+2.62+ site, V+2.62+ is bonded in a 6-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.06 Å. There are a spread of V–O bond distances ranging from 2.20–2.44 Å. In the sixth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.15–2.18 Å. In the seventh V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 1.99 Å. There are a spread of V–O bond distances ranging from 2.05–2.28 Å. In the eighth V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to two V+2.62+ and seven O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.75 Å. In the ninth V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to one Ba2+, one V+2.62+, and six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.82 Å. In the tenth V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to two V+2.62+ and seven O2- atoms. The V–V bond length is 2.00 Å. There are a spread of V–O bond distances ranging from 2.03–2.71 Å. In the eleventh V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to two V+2.62+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.67 Å. In the twelfth V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to one Ba2+, one V+2.62+, and six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.77 Å. In the thirteenth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.26–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five V+2.62+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four V+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four V+2.62+ and one O2- atom. The O–O bond length is 1.93 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four V+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, four V+2.62+, and three O2- atoms. There are one shorter (2.02 Å) and one longer (2.48 Å) O–O bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two V+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a 8-coordinate geometry to one Ba2+ and four V+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and three V+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four V+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four V+2.62+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three V+2.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and three V+2.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+2.62+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182604
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; BaV13O18; Ba-O-V
OSTI Identifier:
1681718
DOI:
https://doi.org/10.17188/1681718

Citation Formats

The Materials Project. Materials Data on BaV13O18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681718.
The Materials Project. Materials Data on BaV13O18 by Materials Project. United States. doi:https://doi.org/10.17188/1681718
The Materials Project. 2019. "Materials Data on BaV13O18 by Materials Project". United States. doi:https://doi.org/10.17188/1681718. https://www.osti.gov/servlets/purl/1681718. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1681718,
title = {Materials Data on BaV13O18 by Materials Project},
author = {The Materials Project},
abstractNote = {BaV13O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to two V+2.62+ and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Ba–V bond lengths. There are a spread of Ba–O bond distances ranging from 2.06–2.69 Å. There are thirteen inequivalent V+2.62+ sites. In the first V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.01 Å. There are a spread of V–O bond distances ranging from 2.07–2.35 Å. In the second V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.01 Å. There are a spread of V–O bond distances ranging from 2.16–2.45 Å. In the third V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.11–2.19 Å. In the fourth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to two V+2.62+ and four O2- atoms. There are one shorter (2.01 Å) and one longer (2.17 Å) V–V bond lengths. There are a spread of V–O bond distances ranging from 2.05–2.32 Å. In the fifth V+2.62+ site, V+2.62+ is bonded in a 6-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 2.06 Å. There are a spread of V–O bond distances ranging from 2.20–2.44 Å. In the sixth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.15–2.18 Å. In the seventh V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to one V+2.62+ and four O2- atoms. The V–V bond length is 1.99 Å. There are a spread of V–O bond distances ranging from 2.05–2.28 Å. In the eighth V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to two V+2.62+ and seven O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.75 Å. In the ninth V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to one Ba2+, one V+2.62+, and six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.82 Å. In the tenth V+2.62+ site, V+2.62+ is bonded in a 9-coordinate geometry to two V+2.62+ and seven O2- atoms. The V–V bond length is 2.00 Å. There are a spread of V–O bond distances ranging from 2.03–2.71 Å. In the eleventh V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to two V+2.62+ and six O2- atoms. There are a spread of V–O bond distances ranging from 2.12–2.67 Å. In the twelfth V+2.62+ site, V+2.62+ is bonded in a 8-coordinate geometry to one Ba2+, one V+2.62+, and six O2- atoms. There are a spread of V–O bond distances ranging from 2.17–2.77 Å. In the thirteenth V+2.62+ site, V+2.62+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 2.26–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five V+2.62+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four V+2.62+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four V+2.62+ and one O2- atom. The O–O bond length is 1.93 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four V+2.62+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.62+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, four V+2.62+, and three O2- atoms. There are one shorter (2.02 Å) and one longer (2.48 Å) O–O bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two V+2.62+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+2.62+ atoms. In the eleventh O2- site, O2- is bonded in a 8-coordinate geometry to one Ba2+ and four V+2.62+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three V+2.62+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and three V+2.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four V+2.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four V+2.62+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three V+2.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and three V+2.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+2.62+ and one O2- atom.},
doi = {10.17188/1681718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}