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Title: Materials Data on SbSe3N2Cl7 by Materials Project

Abstract

SbCl6N2Se3Cl is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two N2Se3Cl clusters and two SbCl6 clusters. In each N2Se3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two N5+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The Se–Cl bond length is 2.29 Å. Cl1- is bonded in a single-bond geometry to one Se2- atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There aremore » six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six 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 single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.« less

Publication Date:
Other Number(s):
mp-570693
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; SbSe3N2Cl7; Cl-N-Sb-Se
OSTI Identifier:
1275861
DOI:
10.17188/1275861

Citation Formats

The Materials Project. Materials Data on SbSe3N2Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275861.
The Materials Project. Materials Data on SbSe3N2Cl7 by Materials Project. United States. doi:10.17188/1275861.
The Materials Project. 2020. "Materials Data on SbSe3N2Cl7 by Materials Project". United States. doi:10.17188/1275861. https://www.osti.gov/servlets/purl/1275861. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1275861,
title = {Materials Data on SbSe3N2Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {SbCl6N2Se3Cl is Modderite-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two N2Se3Cl clusters and two SbCl6 clusters. In each N2Se3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) N–Se bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.74 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two N5+ atoms. In the second Se2- site, Se2- is bonded in a single-bond geometry to one N5+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The Se–Cl bond length is 2.29 Å. Cl1- is bonded in a single-bond geometry to one Se2- atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In one of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six 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 single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.},
doi = {10.17188/1275861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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