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Title: Materials Data on Gd3BeCrS7 by Materials Project

Abstract

BeGd3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Be–S bond lengths. Gd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.68–3.43 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Gd3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1191816
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; Gd3BeCrS7; Be-Cr-Gd-S
OSTI Identifier:
1695818
DOI:
https://doi.org/10.17188/1695818

Citation Formats

The Materials Project. Materials Data on Gd3BeCrS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695818.
The Materials Project. Materials Data on Gd3BeCrS7 by Materials Project. United States. doi:https://doi.org/10.17188/1695818
The Materials Project. 2020. "Materials Data on Gd3BeCrS7 by Materials Project". United States. doi:https://doi.org/10.17188/1695818. https://www.osti.gov/servlets/purl/1695818. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695818,
title = {Materials Data on Gd3BeCrS7 by Materials Project},
author = {The Materials Project},
abstractNote = {BeGd3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Be–S bond lengths. Gd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.68–3.43 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Gd3+ atoms.},
doi = {10.17188/1695818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}