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Title: Materials Data on Bi5IO7 by Materials Project

Abstract

Bi5O7I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first 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 2.30–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.30 Å. There are two shorter (3.96 Å) and two longer (3.98 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.95 Å. Both Bi–I bond lengths are 3.87 Å. In the fourth 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 2.14–2.77 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. Both Bi–I bond lengths are 3.85 Å.more » There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two equivalent I1- atoms. There are one shorter (3.86 Å) and one longer (4.08 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.99 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one I1- atom. The O–I bond length is 4.00 Å. I1- is bonded in a 5-coordinate geometry to eight Bi3+, four O2-, and two equivalent I1- atoms. Both I–I bond lengths are 4.26 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-540977
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; Bi5IO7; Bi-I-O
OSTI Identifier:
1264890
DOI:
https://doi.org/10.17188/1264890

Citation Formats

The Materials Project. Materials Data on Bi5IO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1264890.
The Materials Project. Materials Data on Bi5IO7 by Materials Project. United States. doi:https://doi.org/10.17188/1264890
The Materials Project. 2020. "Materials Data on Bi5IO7 by Materials Project". United States. doi:https://doi.org/10.17188/1264890. https://www.osti.gov/servlets/purl/1264890. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1264890,
title = {Materials Data on Bi5IO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi5O7I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first 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 2.30–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.30 Å. There are two shorter (3.96 Å) and two longer (3.98 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.95 Å. Both Bi–I bond lengths are 3.87 Å. In the fourth 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 2.14–2.77 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. Both Bi–I bond lengths are 3.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two equivalent I1- atoms. There are one shorter (3.86 Å) and one longer (4.08 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.99 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one I1- atom. The O–I bond length is 4.00 Å. I1- is bonded in a 5-coordinate geometry to eight Bi3+, four O2-, and two equivalent I1- atoms. Both I–I bond lengths are 4.26 Å.},
doi = {10.17188/1264890},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}