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Title: Materials Data on Sb4S5Cl2 by Materials Project

Abstract

Sb4S5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4S5Cl2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.54 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Sb–S bond lengths are 2.49 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to three S2- and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.47–2.64 Å. The Sb–Cl bond length is 2.92 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.more » There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sb3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29573
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; Sb4S5Cl2; Cl-S-Sb
OSTI Identifier:
1204025
DOI:
https://doi.org/10.17188/1204025

Citation Formats

The Materials Project. Materials Data on Sb4S5Cl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204025.
The Materials Project. Materials Data on Sb4S5Cl2 by Materials Project. United States. doi:https://doi.org/10.17188/1204025
The Materials Project. 2020. "Materials Data on Sb4S5Cl2 by Materials Project". United States. doi:https://doi.org/10.17188/1204025. https://www.osti.gov/servlets/purl/1204025. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1204025,
title = {Materials Data on Sb4S5Cl2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb4S5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4S5Cl2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.54 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Sb–S bond lengths are 2.49 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to three S2- and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.47–2.64 Å. The Sb–Cl bond length is 2.92 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sb3+ atoms.},
doi = {10.17188/1204025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}