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Title: Materials Data on Bi7(O2F3)3 by Materials Project

Abstract

Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.17–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to six O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. There are one shorter (2.47 Å) and one longer (2.76 Å) Bi–F bond lengths. In the third 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 2.26–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are a spread of Bi–F bond distances ranging from 2.28–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinatemore » geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-759894
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; Bi7(O2F3)3; Bi-F-O
OSTI Identifier:
1291526
DOI:
10.17188/1291526

Citation Formats

The Materials Project. Materials Data on Bi7(O2F3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291526.
The Materials Project. Materials Data on Bi7(O2F3)3 by Materials Project. United States. doi:10.17188/1291526.
The Materials Project. 2020. "Materials Data on Bi7(O2F3)3 by Materials Project". United States. doi:10.17188/1291526. https://www.osti.gov/servlets/purl/1291526. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291526,
title = {Materials Data on Bi7(O2F3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.17–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to six O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. There are one shorter (2.47 Å) and one longer (2.76 Å) Bi–F bond lengths. In the third 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 2.26–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are a spread of Bi–F bond distances ranging from 2.28–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.},
doi = {10.17188/1291526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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