U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-572625
- 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; Cs3SrCu2C7(SN)7; C-Cs-Cu-N-S-Sr
- OSTI Identifier:
- 1276419
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1276419
The Materials Project. 2020.
"Materials Data on Cs3SrCu2C7(SN)7 by Materials Project". United States. doi:https://doi.org/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 = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}