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Title: Materials Data on SrCaS2 by Materials Project

Abstract

SrCaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent SrS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form SSr4Ca2 octahedra that share corners with six equivalent SSr4Ca2 octahedra and edges with twelve SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Publication Date:
Other Number(s):
mp-1218330
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; SrCaS2; Ca-S-Sr
OSTI Identifier:
1745185
DOI:
https://doi.org/10.17188/1745185

Citation Formats

The Materials Project. Materials Data on SrCaS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745185.
The Materials Project. Materials Data on SrCaS2 by Materials Project. United States. doi:https://doi.org/10.17188/1745185
The Materials Project. 2020. "Materials Data on SrCaS2 by Materials Project". United States. doi:https://doi.org/10.17188/1745185. https://www.osti.gov/servlets/purl/1745185. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745185,
title = {Materials Data on SrCaS2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra, edges with four equivalent SrS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–S bond lengths are 2.95 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Sr2+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Sr2+ and two equivalent Ca2+ atoms to form SSr4Ca2 octahedra that share corners with six equivalent SSr4Ca2 octahedra and edges with twelve SSr2Ca4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1745185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}