Materials Data on CaS2(ClO3)2 by Materials Project
Abstract
CaS2(O3Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. All S–O bond lengths are 1.46 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+more »
- Publication Date:
- Other Number(s):
- mp-556040
- 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; CaS2(ClO3)2; Ca-Cl-O-S
- OSTI Identifier:
- 1269132
- DOI:
- 10.17188/1269132
Citation Formats
The Materials Project. Materials Data on CaS2(ClO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269132.
The Materials Project. Materials Data on CaS2(ClO3)2 by Materials Project. United States. doi:10.17188/1269132.
The Materials Project. 2020.
"Materials Data on CaS2(ClO3)2 by Materials Project". United States. doi:10.17188/1269132. https://www.osti.gov/servlets/purl/1269132. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1269132,
title = {Materials Data on CaS2(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaS2(O3Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SClO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. The S–Cl bond length is 2.05 Å. In the second S6+ site, S6+ is bonded to three O2- and one Cl1- atom to form distorted SClO3 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–37°. All S–O bond lengths are 1.46 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one S6+ atom.},
doi = {10.17188/1269132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}