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Title: Materials Data on BiS4N3Cl4 by Materials Project

Abstract

N3S4BiCl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one BiCl4 ribbon oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry tomore » one N+2.33+ atom. In the BiCl4 ribbon, Bi5+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.55–3.06 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Bi5+ atom.« less

Publication Date:
Other Number(s):
mp-557484
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; BiS4N3Cl4; Bi-Cl-N-S
OSTI Identifier:
1269862
DOI:
10.17188/1269862

Citation Formats

The Materials Project. Materials Data on BiS4N3Cl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269862.
The Materials Project. Materials Data on BiS4N3Cl4 by Materials Project. United States. doi:10.17188/1269862.
The Materials Project. 2020. "Materials Data on BiS4N3Cl4 by Materials Project". United States. doi:10.17188/1269862. https://www.osti.gov/servlets/purl/1269862. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269862,
title = {Materials Data on BiS4N3Cl4 by Materials Project},
author = {The Materials Project},
abstractNote = {N3S4BiCl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two N3S4 clusters and one BiCl4 ribbon oriented in the (1, 0, 0) direction. In each N3S4 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.56 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.33+ atoms. In the third S2- site, S2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the BiCl4 ribbon, Bi5+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.55–3.06 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi5+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Bi5+ atom.},
doi = {10.17188/1269862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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