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Title: Materials Data on Bi5O7F by Materials Project

Abstract

Bi5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Bi5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.75 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.25 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. Both Bi–F bond lengths are 2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.87 Å. There are seven inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.60 Å. F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178487
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; Bi5O7F; Bi-F-O
OSTI Identifier:
1748616
DOI:
https://doi.org/10.17188/1748616

Citation Formats

The Materials Project. Materials Data on Bi5O7F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748616.
The Materials Project. Materials Data on Bi5O7F by Materials Project. United States. doi:https://doi.org/10.17188/1748616
The Materials Project. 2020. "Materials Data on Bi5O7F by Materials Project". United States. doi:https://doi.org/10.17188/1748616. https://www.osti.gov/servlets/purl/1748616. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1748616,
title = {Materials Data on Bi5O7F by Materials Project},
author = {The Materials Project},
abstractNote = {Bi5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Bi5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.75 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.25 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. Both Bi–F bond lengths are 2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.60 Å. F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom.},
doi = {10.17188/1748616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}