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Title: Materials Data on AlAs3S5Cl4 by Materials Project

Abstract

AlAs3S5Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AlAs3S5Cl4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.46 Å. In the second As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent As+3.67+ and one S2- atom. The S–S bond length is 2.00 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one As+3.67+, one S2-, and one Cl1- atom. The S–Cl bond length is 3.54 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry tomore » two equivalent As+3.67+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558360
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; AlAs3S5Cl4; Al-As-Cl-S
OSTI Identifier:
1270299
DOI:
10.17188/1270299

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on AlAs3S5Cl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270299.
Persson, Kristin, & Project, Materials. Materials Data on AlAs3S5Cl4 by Materials Project. United States. doi:10.17188/1270299.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on AlAs3S5Cl4 by Materials Project". United States. doi:10.17188/1270299. https://www.osti.gov/servlets/purl/1270299. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1270299,
title = {Materials Data on AlAs3S5Cl4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AlAs3S5Cl4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AlAs3S5Cl4 clusters. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 Å. There are two inequivalent As+3.67+ sites. In the first As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.46 Å. In the second As+3.67+ site, As+3.67+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent As+3.67+ and one S2- atom. The S–S bond length is 2.00 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one As+3.67+, one S2-, and one Cl1- atom. The S–Cl bond length is 3.54 Å. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent As+3.67+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.},
doi = {10.17188/1270299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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