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Title: Materials Data on Rb2ZrS4 by Materials Project

Abstract

Rb2ZrS4 crystallizes in the orthorhombic Pbca 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 S1- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.79 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.73 Å. Zr2+ is bonded to six S1- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.52–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Zr2+ atoms. In the second S1- site, S1- is bonded in a 7-coordinate geometry to five Rb1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the third S1- site, S1- is bonded to three equivalent Rb1+ and two equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Zr2 trigonal bipyramids. In the fourth S1- site, S1- is bonded in a 6-coordinate geometry to four Rb1+, one Zr2+,more » and one S1- atom.« less

Publication Date:
Other Number(s):
mp-558772
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; Rb2ZrS4; Rb-S-Zr
OSTI Identifier:
1270492
DOI:
10.17188/1270492

Citation Formats

The Materials Project. Materials Data on Rb2ZrS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270492.
The Materials Project. Materials Data on Rb2ZrS4 by Materials Project. United States. doi:10.17188/1270492.
The Materials Project. 2020. "Materials Data on Rb2ZrS4 by Materials Project". United States. doi:10.17188/1270492. https://www.osti.gov/servlets/purl/1270492. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270492,
title = {Materials Data on Rb2ZrS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2ZrS4 crystallizes in the orthorhombic Pbca 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 S1- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.79 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.73 Å. Zr2+ is bonded to six S1- atoms to form distorted edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.52–2.61 Å. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Zr2+ atoms. In the second S1- site, S1- is bonded in a 7-coordinate geometry to five Rb1+, one Zr2+, and one S1- atom. The S–S bond length is 2.11 Å. In the third S1- site, S1- is bonded to three equivalent Rb1+ and two equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing SRb3Zr2 trigonal bipyramids. In the fourth S1- site, S1- is bonded in a 6-coordinate geometry to four Rb1+, one Zr2+, and one S1- atom.},
doi = {10.17188/1270492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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