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Title: Materials Data on CaGdS2 by Materials Project

Abstract

CaGdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.81 Å) and two longer (2.82 Å) Ca–S bond lengths. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.81 Å) and two longer (2.82 Å) Gd–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent Ca and four equivalent Gd atoms to form a mixture of corner and edge-sharing SCa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent Ca and two equivalent Gd atoms to form SCa4Gd2 octahedra that share corners with six equivalent SCa4Gd2 octahedra and edges with twelve SCa2Gd4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1227084
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; CaGdS2; Ca-Gd-S
OSTI Identifier:
1759477
DOI:
https://doi.org/10.17188/1759477

Citation Formats

The Materials Project. Materials Data on CaGdS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759477.
The Materials Project. Materials Data on CaGdS2 by Materials Project. United States. doi:https://doi.org/10.17188/1759477
The Materials Project. 2020. "Materials Data on CaGdS2 by Materials Project". United States. doi:https://doi.org/10.17188/1759477. https://www.osti.gov/servlets/purl/1759477. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759477,
title = {Materials Data on CaGdS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGdS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to six S atoms to form CaS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with four equivalent CaS6 octahedra, and edges with eight equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.81 Å) and two longer (2.82 Å) Ca–S bond lengths. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.81 Å) and two longer (2.82 Å) Gd–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent Ca and four equivalent Gd atoms to form a mixture of corner and edge-sharing SCa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent Ca and two equivalent Gd atoms to form SCa4Gd2 octahedra that share corners with six equivalent SCa4Gd2 octahedra and edges with twelve SCa2Gd4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1759477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}