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Title: Materials Data on RbSc(SO4)2 by Materials Project

Abstract

RbSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.11 Å) and six longer (3.47 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Sc3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1209187
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; RbSc(SO4)2; O-Rb-S-Sc
OSTI Identifier:
1758701
DOI:
https://doi.org/10.17188/1758701

Citation Formats

The Materials Project. Materials Data on RbSc(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758701.
The Materials Project. Materials Data on RbSc(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758701
The Materials Project. 2020. "Materials Data on RbSc(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758701. https://www.osti.gov/servlets/purl/1758701. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758701,
title = {Materials Data on RbSc(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSc(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.11 Å) and six longer (3.47 Å) Rb–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Sc3+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom.},
doi = {10.17188/1758701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}