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Title: Materials Data on Ba3Bi2F12 by Materials Project

Abstract

Ba3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form distorted corner-sharing BiF6 pentagonal pyramids. There are a spread of Bi–F bond distances ranging from 2.19–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.95 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedramore » and edges with six FBa3Bi tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the sixth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of edge and corner-sharing FBa3Bi tetrahedra. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom. In the twelfth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FBa3Bi tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-675179
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; Ba3Bi2F12; Ba-Bi-F
OSTI Identifier:
1282615
DOI:
https://doi.org/10.17188/1282615

Citation Formats

The Materials Project. Materials Data on Ba3Bi2F12 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282615.
The Materials Project. Materials Data on Ba3Bi2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1282615
The Materials Project. 2017. "Materials Data on Ba3Bi2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1282615. https://www.osti.gov/servlets/purl/1282615. Pub date:Wed Jun 07 00:00:00 EDT 2017
@article{osti_1282615,
title = {Materials Data on Ba3Bi2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Bi2F12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six F1- atoms to form distorted corner-sharing BiF6 pentagonal pyramids. There are a spread of Bi–F bond distances ranging from 2.19–2.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.14–2.95 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with thirteen FBa4 tetrahedra and edges with six FBa3Bi tetrahedra. In the sixth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of edge and corner-sharing FBa3Bi tetrahedra. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Bi3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Bi3+ atom. In the twelfth F1- site, F1- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing FBa3Bi tetrahedra.},
doi = {10.17188/1282615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}