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Title: Materials Data on Rb3InS3 by Materials Project

Abstract

Rb3InS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom tomore » form a mixture of distorted edge, face, and corner-sharing SRb6In pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Rb1+ and two equivalent In3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-22303
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; Rb3InS3; In-Rb-S
OSTI Identifier:
1197537
DOI:
https://doi.org/10.17188/1197537

Citation Formats

The Materials Project. Materials Data on Rb3InS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197537.
The Materials Project. Materials Data on Rb3InS3 by Materials Project. United States. doi:https://doi.org/10.17188/1197537
The Materials Project. 2020. "Materials Data on Rb3InS3 by Materials Project". United States. doi:https://doi.org/10.17188/1197537. https://www.osti.gov/servlets/purl/1197537. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1197537,
title = {Materials Data on Rb3InS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3InS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.88 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with four equivalent InS4 tetrahedra, edges with three equivalent RbS6 octahedra, and edges with two equivalent InS4 tetrahedra. There are a spread of Rb–S bond distances ranging from 3.32–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.19–3.57 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four equivalent RbS6 octahedra, edges with two equivalent RbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of In–S bond distances ranging from 2.45–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing SRb6In pentagonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Rb1+ and two equivalent In3+ atoms.},
doi = {10.17188/1197537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}