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Title: Materials Data on CaC4(SO)4 by Materials Project

Abstract

CaC3S3O4SC1 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of four methanethiol molecules and one CaC3S3O4 sheet oriented in the (0, 0, 1) direction. In the CaC3S3O4 sheet, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.86 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the third C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.58more » Å) and one longer (2.03 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ and two O2- atoms. There are one shorter (1.53 Å) and one longer (2.51 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.96 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent S2- atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent S2- atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent S2- atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent S2- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214727
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; CaC4(SO)4; C-Ca-O-S
OSTI Identifier:
1718606
DOI:
https://doi.org/10.17188/1718606

Citation Formats

The Materials Project. Materials Data on CaC4(SO)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1718606.
The Materials Project. Materials Data on CaC4(SO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1718606
The Materials Project. 2019. "Materials Data on CaC4(SO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1718606. https://www.osti.gov/servlets/purl/1718606. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1718606,
title = {Materials Data on CaC4(SO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaC3S3O4SC1 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of four methanethiol molecules and one CaC3S3O4 sheet oriented in the (0, 0, 1) direction. In the CaC3S3O4 sheet, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.80 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.17–2.86 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.70 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the third C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.68 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.58 Å) and one longer (2.03 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one C+3.50+ and two O2- atoms. There are one shorter (1.53 Å) and one longer (2.51 Å) S–O bond lengths. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.50+ and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.96 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent S2- atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent S2- atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent S2- atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent S2- atoms.},
doi = {10.17188/1718606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}