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Title: Materials Data on SbSeCl9 by Materials Project

Abstract

SbSeCl9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four SbSeCl9 clusters. In two of the SbSeCl9 clusters, Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share a faceface with one SeCl6 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.36–2.48 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a faceface with one SbCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.19–2.87 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two ofmore » the SbSeCl9 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.48 Å. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.19–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28985
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; SbSeCl9; Cl-Sb-Se
OSTI Identifier:
1203039
DOI:
https://doi.org/10.17188/1203039

Citation Formats

The Materials Project. Materials Data on SbSeCl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203039.
The Materials Project. Materials Data on SbSeCl9 by Materials Project. United States. doi:https://doi.org/10.17188/1203039
The Materials Project. 2020. "Materials Data on SbSeCl9 by Materials Project". United States. doi:https://doi.org/10.17188/1203039. https://www.osti.gov/servlets/purl/1203039. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1203039,
title = {Materials Data on SbSeCl9 by Materials Project},
author = {The Materials Project},
abstractNote = {SbSeCl9 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four SbSeCl9 clusters. In two of the SbSeCl9 clusters, Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share a faceface with one SeCl6 octahedra. There are a spread of Sb–Cl bond distances ranging from 2.36–2.48 Å. Se4+ is bonded to six Cl1- atoms to form distorted SeCl6 octahedra that share a faceface with one SbCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.19–2.87 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In two of the SbSeCl9 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.37–2.48 Å. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.19–2.91 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sb5+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1203039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}