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Title: Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project

Abstract

Cu2Al2Bi2S3Cl8 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Cu2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.10 Å) and three longer (2.17 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.70 Å. All Bi–Cl bond lengths are 3.15 Å. S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1-more » is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195160
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; Al2Cu2Bi2S3Cl8; Al-Bi-Cl-Cu-S
OSTI Identifier:
1683202
DOI:
https://doi.org/10.17188/1683202

Citation Formats

The Materials Project. Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1683202.
The Materials Project. Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project. United States. doi:https://doi.org/10.17188/1683202
The Materials Project. 2020. "Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project". United States. doi:https://doi.org/10.17188/1683202. https://www.osti.gov/servlets/purl/1683202. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683202,
title = {Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Al2Bi2S3Cl8 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Cu2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.10 Å) and three longer (2.17 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.70 Å. All Bi–Cl bond lengths are 3.15 Å. S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.},
doi = {10.17188/1683202},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}