Materials Data on C2S7Cl6 by Materials Project
Abstract
C2S7Cl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,7-bis(trichloromethyl)heptasulfane molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. There are seven inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S+0.29- site, S+0.29- is bonded in a water-like geometry to two S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. The S–S bond length is 2.03 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29477
- 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; C2S7Cl6; C-Cl-S
- OSTI Identifier:
- 1203957
- DOI:
- https://doi.org/10.17188/1203957
Citation Formats
The Materials Project. Materials Data on C2S7Cl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203957.
The Materials Project. Materials Data on C2S7Cl6 by Materials Project. United States. doi:https://doi.org/10.17188/1203957
The Materials Project. 2020.
"Materials Data on C2S7Cl6 by Materials Project". United States. doi:https://doi.org/10.17188/1203957. https://www.osti.gov/servlets/purl/1203957. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203957,
title = {Materials Data on C2S7Cl6 by Materials Project},
author = {The Materials Project},
abstractNote = {C2S7Cl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,7-bis(trichloromethyl)heptasulfane molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. In the second C4+ site, C4+ is bonded in a tetrahedral geometry to one S+0.29- and three Cl1- atoms. The C–S bond length is 1.85 Å. All C–Cl bond lengths are 1.78 Å. There are seven inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the second S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S+0.29- site, S+0.29- is bonded in a water-like geometry to two S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. The S–S bond length is 2.03 Å. In the fifth S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. The S–S bond length is 2.03 Å. In the sixth S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to one C4+ and one S+0.29- atom. In the seventh S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two S+0.29- atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1203957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}