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Title: Materials Data on Bi6Se3(BrO7)2 by Materials Project

Abstract

Bi6(SeO3)3O5Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Bi6Se3O14 framework. In the Bi6Se3O14 framework, there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.84 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.47 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances rangingmore » from 2.17–2.95 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ and one Se atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Se atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Se atom.« less

Publication Date:
Other Number(s):
mp-1197501
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; Bi6Se3(BrO7)2; Bi-Br-O-Se
OSTI Identifier:
1759625
DOI:
https://doi.org/10.17188/1759625

Citation Formats

The Materials Project. Materials Data on Bi6Se3(BrO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759625.
The Materials Project. Materials Data on Bi6Se3(BrO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1759625
The Materials Project. 2020. "Materials Data on Bi6Se3(BrO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1759625. https://www.osti.gov/servlets/purl/1759625. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759625,
title = {Materials Data on Bi6Se3(BrO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi6(SeO3)3O5Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Bi6Se3O14 framework. In the Bi6Se3O14 framework, there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.09 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.84 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.47 Å. In the sixth 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 2.17–2.95 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Se atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ and one Se atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one Se atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one Se atom.},
doi = {10.17188/1759625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}