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Title: Materials Data on Rb2Ni2(SO4)3 by Materials Project

Abstract

Rb2Ni2(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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1209582
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; Rb2Ni2(SO4)3; Ni-O-Rb-S
OSTI Identifier:
1746705
DOI:
https://doi.org/10.17188/1746705

Citation Formats

The Materials Project. Materials Data on Rb2Ni2(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746705.
The Materials Project. Materials Data on Rb2Ni2(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1746705
The Materials Project. 2020. "Materials Data on Rb2Ni2(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1746705. https://www.osti.gov/servlets/purl/1746705. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746705,
title = {Materials Data on Rb2Ni2(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Ni2(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 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.13 Å) Ni–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ni2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Ni2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Ni2+, and one S6+ atom.},
doi = {10.17188/1746705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}