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Title: Materials Data on Cs5Nb2S4Cl9 by Materials Project

Abstract

Cs5Nb2S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S1- and eight Cl1- atoms. Both Cs–S bond lengths are 3.86 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.43 Å) and two longer (3.70 Å) Cs–Cl bond lengths. Nb4+ is bonded in a 8-coordinate geometry to four equivalent S1- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Nb–Cl bond lengths. S1- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Nb4+, one S1-, and two equivalent Cl1- atoms. The S–S bond length is 1.99 Å. Both S–Cl bond lengths are 3.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom. In the second Cl1- site, Cl1- ismore » bonded in a 7-coordinate geometry to four Cs1+, one Nb4+, and two equivalent S1- atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-621112
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; Cs5Nb2S4Cl9; Cl-Cs-Nb-S
OSTI Identifier:
1278041
DOI:
10.17188/1278041

Citation Formats

The Materials Project. Materials Data on Cs5Nb2S4Cl9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278041.
The Materials Project. Materials Data on Cs5Nb2S4Cl9 by Materials Project. United States. doi:10.17188/1278041.
The Materials Project. 2020. "Materials Data on Cs5Nb2S4Cl9 by Materials Project". United States. doi:10.17188/1278041. https://www.osti.gov/servlets/purl/1278041. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1278041,
title = {Materials Data on Cs5Nb2S4Cl9 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs5Nb2S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S1- and eight Cl1- atoms. Both Cs–S bond lengths are 3.86 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.43 Å) and two longer (3.70 Å) Cs–Cl bond lengths. Nb4+ is bonded in a 8-coordinate geometry to four equivalent S1- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Nb–Cl bond lengths. S1- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Nb4+, one S1-, and two equivalent Cl1- atoms. The S–S bond length is 1.99 Å. Both S–Cl bond lengths are 3.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four Cs1+, one Nb4+, and two equivalent S1- atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1278041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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