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Title: Materials Data on AlBiSeCl4 by Materials Project

Abstract

AlBiSeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiSe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Bi3+ is bonded to three equivalent Se2- and three Cl1- atoms to form BiSe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.80–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.23 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1279632
Report Number(s):
mp-637206
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; AlBiSeCl4; Al-Bi-Cl-Se

Citation Formats

The Materials Project. Materials Data on AlBiSeCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279632.
The Materials Project. Materials Data on AlBiSeCl4 by Materials Project. United States. https://doi.org/10.17188/1279632
The Materials Project. 2020. "Materials Data on AlBiSeCl4 by Materials Project". United States. https://doi.org/10.17188/1279632. https://www.osti.gov/servlets/purl/1279632.
@article{osti_1279632,
title = {Materials Data on AlBiSeCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {AlBiSeCl4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiSe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Al–Cl bond distances ranging from 2.13–2.19 Å. Bi3+ is bonded to three equivalent Se2- and three Cl1- atoms to form BiSe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiSe3Cl3 octahedra. There are a spread of Bi–Se bond distances ranging from 2.80–2.86 Å. There are a spread of Bi–Cl bond distances ranging from 3.05–3.23 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1279632},
url = {https://www.osti.gov/biblio/1279632}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}