DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sm4GdS5 by Materials Project

Abstract

GdSm4S5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and four longer (2.88 Å) Gd–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six SmS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.87–2.93 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four SmS6 octahedra, an edgeedge with one GdS6 octahedra, and edges with eleven SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–S bond distances ranging from 2.87–2.96 Å. There are threemore » inequivalent S sites. In the first S site, S is bonded to two equivalent Gd and four Sm atoms to form a mixture of edge and corner-sharing SSm4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to two equivalent Gd and four equivalent Sm atoms to form SSm4Gd2 octahedra that share corners with six SSm6 octahedra and edges with twelve SSm4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1219448
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; Sm4GdS5; Gd-S-Sm
OSTI Identifier:
1680166
DOI:
https://doi.org/10.17188/1680166

Citation Formats

The Materials Project. Materials Data on Sm4GdS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680166.
The Materials Project. Materials Data on Sm4GdS5 by Materials Project. United States. doi:https://doi.org/10.17188/1680166
The Materials Project. 2020. "Materials Data on Sm4GdS5 by Materials Project". United States. doi:https://doi.org/10.17188/1680166. https://www.osti.gov/servlets/purl/1680166. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680166,
title = {Materials Data on Sm4GdS5 by Materials Project},
author = {The Materials Project},
abstractNote = {GdSm4S5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded to six S atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four equivalent SmS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with ten SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and four longer (2.88 Å) Gd–S bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with six SmS6 octahedra, edges with four equivalent GdS6 octahedra, and edges with eight SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sm–S bond distances ranging from 2.87–2.93 Å. In the second Sm site, Sm is bonded to six S atoms to form SmS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with four SmS6 octahedra, an edgeedge with one GdS6 octahedra, and edges with eleven SmS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sm–S bond distances ranging from 2.87–2.96 Å. There are three inequivalent S sites. In the first S site, S is bonded to two equivalent Gd and four Sm atoms to form a mixture of edge and corner-sharing SSm4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second S site, S is bonded to six Sm atoms to form a mixture of edge and corner-sharing SSm6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to two equivalent Gd and four equivalent Sm atoms to form SSm4Gd2 octahedra that share corners with six SSm6 octahedra and edges with twelve SSm4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1680166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}