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Title: Materials Data on Bi4I2O5 by Materials Project

Abstract

Bi4O5I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.16 Å. There are one shorter (3.60 Å) and two longer (3.80 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four I1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–I bond distances ranging from 3.62–3.94 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are one shorter (3.27 Å) and one longer (3.84 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. The Bi–I bond length is 3.46 Å. In the fifth Bi3+ site, Bi3+ is bonded inmore » a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.21–2.77 Å. The Bi–I bond length is 3.48 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.68 Å. There are a spread of Bi–I bond distances ranging from 3.33–3.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.31 Å. There are a spread of Bi–I bond distances ranging from 3.57–3.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are a spread of Bi–I bond distances ranging from 3.60–3.72 Å. There are ten inequivalent O2- sites. In the first 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 3.64 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.91 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.90 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and two equivalent I1- atoms. There are one shorter (3.63 Å) and one longer (3.86 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.89 Å) and one longer (3.90 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.88 Å) and one longer (4.00 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.97 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.83 Å) and one longer (3.92 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to seven Bi3+ and five I1- atoms. There are a spread of I–I bond distances ranging from 4.04–4.36 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Bi3+, six O2-, and five I1- atoms. Both I–I bond lengths are 4.40 Å. In the third I1- site, I1- is bonded in a 8-coordinate geometry to seven Bi3+, six O2-, and five I1- atoms. There are a spread of I–I bond distances ranging from 4.14–4.32 Å. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Bi3+, one O2-, and three equivalent I1- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-30130
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; Bi4I2O5; Bi-I-O
OSTI Identifier:
1204552
DOI:
https://doi.org/10.17188/1204552

Citation Formats

The Materials Project. Materials Data on Bi4I2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204552.
The Materials Project. Materials Data on Bi4I2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1204552
The Materials Project. 2020. "Materials Data on Bi4I2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1204552. https://www.osti.gov/servlets/purl/1204552. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204552,
title = {Materials Data on Bi4I2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4O5I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.16 Å. There are one shorter (3.60 Å) and two longer (3.80 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four I1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–I bond distances ranging from 3.62–3.94 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are one shorter (3.27 Å) and one longer (3.84 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. The Bi–I bond length is 3.46 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.21–2.77 Å. The Bi–I bond length is 3.48 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.68 Å. There are a spread of Bi–I bond distances ranging from 3.33–3.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.31 Å. There are a spread of Bi–I bond distances ranging from 3.57–3.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are a spread of Bi–I bond distances ranging from 3.60–3.72 Å. There are ten inequivalent O2- sites. In the first 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 3.64 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.91 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.90 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and two equivalent I1- atoms. There are one shorter (3.63 Å) and one longer (3.86 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.89 Å) and one longer (3.90 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.88 Å) and one longer (4.00 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.97 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.83 Å) and one longer (3.92 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to seven Bi3+ and five I1- atoms. There are a spread of I–I bond distances ranging from 4.04–4.36 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Bi3+, six O2-, and five I1- atoms. Both I–I bond lengths are 4.40 Å. In the third I1- site, I1- is bonded in a 8-coordinate geometry to seven Bi3+, six O2-, and five I1- atoms. There are a spread of I–I bond distances ranging from 4.14–4.32 Å. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Bi3+, one O2-, and three equivalent I1- atoms.},
doi = {10.17188/1204552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}