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Title: Materials Data on Cs3SrCu2C7(SN)7 by Materials Project

Abstract

Cs3SrCu2C7(NS)7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Cs–N bond lengths are 3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.75 Å) and four longer (4.03 Å) Cs–S bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.86 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bondedmore » in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sr2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Sr2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cu1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Cu1+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-572625
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; Cs3SrCu2C7(SN)7; C-Cs-Cu-N-S-Sr
OSTI Identifier:
1276419
DOI:
10.17188/1276419

Citation Formats

The Materials Project. Materials Data on Cs3SrCu2C7(SN)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276419.
The Materials Project. Materials Data on Cs3SrCu2C7(SN)7 by Materials Project. United States. doi:10.17188/1276419.
The Materials Project. 2020. "Materials Data on Cs3SrCu2C7(SN)7 by Materials Project". United States. doi:10.17188/1276419. https://www.osti.gov/servlets/purl/1276419. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276419,
title = {Materials Data on Cs3SrCu2C7(SN)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3SrCu2C7(NS)7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. Both Cs–N bond lengths are 3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.75 Å) and four longer (4.03 Å) Cs–S bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Sr–N bond distances ranging from 2.74–2.86 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sr2+ and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Sr2+, and one C4+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Cu1+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Cu1+, and one C4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Cu1+, and one C4+ atom.},
doi = {10.17188/1276419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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