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Title: Materials Data on AlBiTeCl4 by Materials Project

Abstract

AlBiTeCl4 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 BiTe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Al–Cl bond distances ranging from 2.13–2.18 Å. Bi3+ is bonded to three equivalent Te2- and three Cl1- atoms to form distorted BiTe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiTe3Cl3 octahedra. There are a spread of Bi–Te bond distances ranging from 2.99–3.05 Å. There are a spread of Bi–Cl bond distances ranging from 3.10–3.34 Å. Te2- is bonded in a 7-coordinate geometry to three equivalent Bi3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.08 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+,more » one Bi3+, and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-628665
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; AlBiTeCl4; Al-Bi-Cl-Te
OSTI Identifier:
1278927
DOI:
10.17188/1278927

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlBiTeCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278927.
Persson, Kristin, & Project, Materials. Materials Data on AlBiTeCl4 by Materials Project. United States. doi:10.17188/1278927.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlBiTeCl4 by Materials Project". United States. doi:10.17188/1278927. https://www.osti.gov/servlets/purl/1278927. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278927,
title = {Materials Data on AlBiTeCl4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlBiTeCl4 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 BiTe3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Al–Cl bond distances ranging from 2.13–2.18 Å. Bi3+ is bonded to three equivalent Te2- and three Cl1- atoms to form distorted BiTe3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and edges with three equivalent BiTe3Cl3 octahedra. There are a spread of Bi–Te bond distances ranging from 2.99–3.05 Å. There are a spread of Bi–Cl bond distances ranging from 3.10–3.34 Å. Te2- is bonded in a 7-coordinate geometry to three equivalent Bi3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.81–4.08 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and one Te2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+, one Bi3+, and two equivalent Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Te2- atom.},
doi = {10.17188/1278927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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