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Title: Materials Data on Os4SeS11Cl8 by Materials Project

Abstract

Os4SeS11Cl8 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two Os4SeS11Cl8 ribbons oriented in the (0, 1, 0) direction. there are four inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded to one Se2-, two S2-, and three Cl1- atoms to form edge-sharing OsSeS2Cl3 octahedra. The Os–Se bond length is 2.46 Å. There are one shorter (2.22 Å) and one longer (2.33 Å) Os–S bond lengths. There are a spread of Os–Cl bond distances ranging from 2.37–2.53 Å. In the second Os8+ site, Os8+ is bonded to one Se2-, two S2-, and three Cl1- atoms to form edge-sharing OsSeS2Cl3 octahedra. The Os–Se bond length is 2.50 Å. There are one shorter (2.21 Å) and one longer (2.31 Å) Os–S bond lengths. There are a spread of Os–Cl bond distances ranging from 2.35–2.54 Å. In the third Os8+ site, Os8+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.22–2.35 Å. There are a spread of Os–Cl bond distances ranging from 2.36–2.53 Å. In the fourth Os8+ site, Os8+ is bonded to three S2- and three Cl1- atomsmore » to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.22–2.34 Å. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. Se2- is bonded in a 4-coordinate geometry to two Os8+, one S2-, and one Cl1- atom. The Se–S bond length is 2.14 Å. The Se–Cl bond length is 3.32 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Se2- atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one S2- atom. The S–S bond length is 1.95 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one S2- atom. The S–S bond length is 1.95 Å. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one S2- atom. The S–S bond length is 1.94 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Os8+ and one S2- atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Os8+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two Os8+ and one S2- atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os8+ and one Se2- atom.« less

Publication Date:
Other Number(s):
mp-1220410
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; Os4SeS11Cl8; Cl-Os-S-Se
OSTI Identifier:
1665564
DOI:
https://doi.org/10.17188/1665564

Citation Formats

The Materials Project. Materials Data on Os4SeS11Cl8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665564.
The Materials Project. Materials Data on Os4SeS11Cl8 by Materials Project. United States. doi:https://doi.org/10.17188/1665564
The Materials Project. 2019. "Materials Data on Os4SeS11Cl8 by Materials Project". United States. doi:https://doi.org/10.17188/1665564. https://www.osti.gov/servlets/purl/1665564. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1665564,
title = {Materials Data on Os4SeS11Cl8 by Materials Project},
author = {The Materials Project},
abstractNote = {Os4SeS11Cl8 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two Os4SeS11Cl8 ribbons oriented in the (0, 1, 0) direction. there are four inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded to one Se2-, two S2-, and three Cl1- atoms to form edge-sharing OsSeS2Cl3 octahedra. The Os–Se bond length is 2.46 Å. There are one shorter (2.22 Å) and one longer (2.33 Å) Os–S bond lengths. There are a spread of Os–Cl bond distances ranging from 2.37–2.53 Å. In the second Os8+ site, Os8+ is bonded to one Se2-, two S2-, and three Cl1- atoms to form edge-sharing OsSeS2Cl3 octahedra. The Os–Se bond length is 2.50 Å. There are one shorter (2.21 Å) and one longer (2.31 Å) Os–S bond lengths. There are a spread of Os–Cl bond distances ranging from 2.35–2.54 Å. In the third Os8+ site, Os8+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.22–2.35 Å. There are a spread of Os–Cl bond distances ranging from 2.36–2.53 Å. In the fourth Os8+ site, Os8+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.22–2.34 Å. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. Se2- is bonded in a 4-coordinate geometry to two Os8+, one S2-, and one Cl1- atom. The Se–S bond length is 2.14 Å. The Se–Cl bond length is 3.32 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Os8+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Se2- atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one S2- atom. The S–S bond length is 1.95 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one S2- atom. The S–S bond length is 1.95 Å. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one S2- atom. The S–S bond length is 1.94 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Os8+ and one S2- atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Os8+ and one S2- atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to two Os8+ and one S2- atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Os8+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Os8+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Os8+ and one Se2- atom.},
doi = {10.17188/1665564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}