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Title: Materials Data on Bi4I by Materials Project

Abstract

Bi4I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one I atom. There are two shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. The Bi–I bond length is 3.64 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.09 Å) Bi–Bi bond lengths. There are one shorter (3.62 Å) and two longer (3.70 Å) Bi–I bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.07–3.57 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. The Bi–Bi bond length is 3.55 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.12 Å. In the sixth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bimore » and two I atoms. Both Bi–Bi bond lengths are 3.11 Å. There are one shorter (3.12 Å) and one longer (3.17 Å) Bi–I bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.56 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to two Bi atoms.« less

Publication Date:
Other Number(s):
mp-583234
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; Bi4I; Bi-I
OSTI Identifier:
1277046
DOI:
https://doi.org/10.17188/1277046

Citation Formats

The Materials Project. Materials Data on Bi4I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277046.
The Materials Project. Materials Data on Bi4I by Materials Project. United States. doi:https://doi.org/10.17188/1277046
The Materials Project. 2020. "Materials Data on Bi4I by Materials Project". United States. doi:https://doi.org/10.17188/1277046. https://www.osti.gov/servlets/purl/1277046. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1277046,
title = {Materials Data on Bi4I by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one I atom. There are two shorter (3.08 Å) and one longer (3.09 Å) Bi–Bi bond lengths. The Bi–I bond length is 3.64 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three Bi and three equivalent I atoms. There are one shorter (3.07 Å) and two longer (3.09 Å) Bi–Bi bond lengths. There are one shorter (3.62 Å) and two longer (3.70 Å) Bi–I bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.07–3.57 Å. In the fourth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to four Bi atoms. The Bi–Bi bond length is 3.55 Å. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.12 Å. In the sixth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Bi and two I atoms. Both Bi–Bi bond lengths are 3.11 Å. There are one shorter (3.12 Å) and one longer (3.17 Å) Bi–I bond lengths. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.56 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to four Bi atoms. In the second I site, I is bonded in a single-bond geometry to two Bi atoms.},
doi = {10.17188/1277046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}