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Title: Materials Data on WSeS2Cl5 by Materials Project

Abstract

WSeS2Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSeS2Cl5 clusters. W5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing WS4Cl3 pentagonal bipyramids. There are one shorter (2.44 Å) and three longer (2.45 Å) W–S bond lengths. There are a spread of W–Cl bond distances ranging from 2.39–2.47 Å. Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent W5+, one S2-, and four Cl1- atoms. The S–S bond length is 2.03 Å. There are a spread of S–Cl bond distances ranging from 3.11–3.41 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent W5+, one S2-, and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the second Cl1- site,more » Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W5+ and two equivalent S2- atoms.« less

Publication Date:
Other Number(s):
mp-573078
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; WSeS2Cl5; Cl-S-Se-W
OSTI Identifier:
1276465
DOI:
10.17188/1276465

Citation Formats

The Materials Project. Materials Data on WSeS2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276465.
The Materials Project. Materials Data on WSeS2Cl5 by Materials Project. United States. doi:10.17188/1276465.
The Materials Project. 2020. "Materials Data on WSeS2Cl5 by Materials Project". United States. doi:10.17188/1276465. https://www.osti.gov/servlets/purl/1276465. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1276465,
title = {Materials Data on WSeS2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {WSeS2Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSeS2Cl5 clusters. W5+ is bonded to four S2- and three Cl1- atoms to form distorted face-sharing WS4Cl3 pentagonal bipyramids. There are one shorter (2.44 Å) and three longer (2.45 Å) W–S bond lengths. There are a spread of W–Cl bond distances ranging from 2.39–2.47 Å. Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent W5+, one S2-, and four Cl1- atoms. The S–S bond length is 2.03 Å. There are a spread of S–Cl bond distances ranging from 3.11–3.41 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent W5+, one S2-, and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.28 Å) S–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se4+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W5+, one Se4+, and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W5+ and two equivalent S2- atoms.},
doi = {10.17188/1276465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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