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Title: Materials Data on Rb2Cd2(SO4)3 by Materials Project

Abstract

Rb2Cd2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.29 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.35 Å) Cd–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6623
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; Rb2Cd2(SO4)3; Cd-O-Rb-S
OSTI Identifier:
1281397
DOI:
10.17188/1281397

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2Cd2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281397.
Persson, Kristin, & Project, Materials. Materials Data on Rb2Cd2(SO4)3 by Materials Project. United States. doi:10.17188/1281397.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2Cd2(SO4)3 by Materials Project". United States. doi:10.17188/1281397. https://www.osti.gov/servlets/purl/1281397. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281397,
title = {Materials Data on Rb2Cd2(SO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2Cd2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.29 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.33 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.35 Å) Cd–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom.},
doi = {10.17188/1281397},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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