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Title: Materials Data on Rb2Gd4Cu4S9 by Materials Project

Abstract

Rb2Gd4Cu4S9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.72–2.84 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Gd–S bond distances ranging from 2.71–2.89 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one GdS6 octahedra, corners with four CuS4 tetrahedra, andmore » edges with four GdS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–S bond distances ranging from 2.35–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent GdS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–59°. There are a spread of Cu–S bond distances ranging from 2.37–2.52 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, three equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SRbGd3Cu2 octahedra that share corners with two equivalent SRb2Gd3Cu octahedra and edges with four equivalent SRbGd3Cu2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with two equivalent SRbGd3Cu2 octahedra and edges with four equivalent SRb2Gd3Cu octahedra. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two Gd3+, and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and four equivalent Gd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1106295
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; Rb2Gd4Cu4S9; Cu-Gd-Rb-S
OSTI Identifier:
1693159
DOI:
https://doi.org/10.17188/1693159

Citation Formats

The Materials Project. Materials Data on Rb2Gd4Cu4S9 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1693159.
The Materials Project. Materials Data on Rb2Gd4Cu4S9 by Materials Project. United States. doi:https://doi.org/10.17188/1693159
The Materials Project. 2018. "Materials Data on Rb2Gd4Cu4S9 by Materials Project". United States. doi:https://doi.org/10.17188/1693159. https://www.osti.gov/servlets/purl/1693159. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1693159,
title = {Materials Data on Rb2Gd4Cu4S9 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Gd4Cu4S9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.72–2.84 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five equivalent GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Gd–S bond distances ranging from 2.71–2.89 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one GdS6 octahedra, corners with four CuS4 tetrahedra, and edges with four GdS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–S bond distances ranging from 2.35–2.56 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent GdS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–59°. There are a spread of Cu–S bond distances ranging from 2.37–2.52 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, three equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SRbGd3Cu2 octahedra that share corners with two equivalent SRb2Gd3Cu octahedra and edges with four equivalent SRbGd3Cu2 octahedra. The corner-sharing octahedral tilt angles are 41°. In the second S2- site, S2- is bonded to two equivalent Rb1+, three equivalent Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with two equivalent SRbGd3Cu2 octahedra and edges with four equivalent SRb2Gd3Cu octahedra. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and three Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two Gd3+, and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Rb1+ and four equivalent Gd3+ atoms.},
doi = {10.17188/1693159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}