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Title: Materials Data on Ba2CaV2(P2O9)2 by Materials Project

Abstract

Ba2CaV2(P2O9)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two 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 2.65–3.22 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 2.74–3.16 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–1.93 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ ismore » bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-12280
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; Ba2CaV2(P2O9)2; Ba-Ca-O-P-V
OSTI Identifier:
1318508
DOI:
https://doi.org/10.17188/1318508

Citation Formats

The Materials Project. Materials Data on Ba2CaV2(P2O9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318508.
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The Materials Project. Materials Data on Ba2CaV2(P2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1318508
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The Materials Project. 2020. "Materials Data on Ba2CaV2(P2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1318508. https://www.osti.gov/servlets/purl/1318508. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1318508,
title = {Materials Data on Ba2CaV2(P2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaV2(P2O9)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two 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 2.65–3.22 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 2.74–3.16 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–1.93 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom.},
doi = {10.17188/1318508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1318508
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