U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2As8S13 by Materials Project
Abstract
Cs2As8S13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.13 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.98 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.34 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.36 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.35 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.33 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-650280
- 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; Cs2As8S13; As-Cs-S
- OSTI Identifier:
- 1280959
- DOI:
- https://doi.org/10.17188/1280959
Citation Formats
The Materials Project. Materials Data on Cs2As8S13 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1280959.
The Materials Project. Materials Data on Cs2As8S13 by Materials Project. United States. doi:https://doi.org/10.17188/1280959
The Materials Project. 2014.
"Materials Data on Cs2As8S13 by Materials Project". United States. doi:https://doi.org/10.17188/1280959. https://www.osti.gov/servlets/purl/1280959. Pub date:Thu Feb 27 00:00:00 EST 2014
@article{osti_1280959,
title = {Materials Data on Cs2As8S13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2As8S13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.13 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.98 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.34 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.36 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.35 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.33 Å. In the fifth As3+ site, As3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.28–3.00 Å. In the sixth As3+ site, As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) As–S bond lengths. In the seventh As3+ site, As3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.30–2.91 Å. In the eighth As3+ site, As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+ and three As3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Cs1+ and one As3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two As3+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two As3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cs1+ and two As3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two As3+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two As3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two As3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted water-like geometry to one Cs1+ and two As3+ atoms.},
doi = {10.17188/1280959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}