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Title: Materials Data on Zr3BiF15 by Materials Project

Abstract

BiZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.41 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.34 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bondedmore » in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.39 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Bi3+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Bi3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-532290
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; Zr3BiF15; Bi-F-Zr
OSTI Identifier:
1263430
DOI:
https://doi.org/10.17188/1263430

Citation Formats

The Materials Project. Materials Data on Zr3BiF15 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1263430.
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The Materials Project. Materials Data on Zr3BiF15 by Materials Project. United States. doi:https://doi.org/10.17188/1263430
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The Materials Project. 2017. "Materials Data on Zr3BiF15 by Materials Project". United States. doi:https://doi.org/10.17188/1263430. https://www.osti.gov/servlets/purl/1263430. Pub date:Thu May 11 00:00:00 EDT 2017
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@article{osti_1263430,
title = {Materials Data on Zr3BiF15 by Materials Project},
author = {The Materials Project},
abstractNote = {BiZr3F15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.41 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.34 Å. In the third Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.41 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.39 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Bi3+ atom. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Bi3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Bi3+ atom.},
doi = {10.17188/1263430},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}
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DOI: https://doi.org/10.17188/1263430
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