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Title: Materials Data on Rb2HfS4 by Materials Project

Abstract

Rb2HfS4 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 7-coordinate geometry to seven S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.88 Å. Hf4+ is bonded to six S+1.50- atoms to form distorted edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.49–2.59 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 7-coordinate geometry to five Rb1+, one Hf4+, and one S+1.50- atom. The S–S bond length is 2.11 Å. In the second S+1.50- site, S+1.50- is bonded in a 6-coordinate geometry to four Rb1+, one Hf4+, and one S+1.50- atom. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Hf4+ atoms. In the fourth S+1.50- site, S+1.50- is bonded to three equivalent Rb1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge andmore » corner-sharing SRb3Hf2 trigonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559228
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; Rb2HfS4; Hf-Rb-S
OSTI Identifier:
1270731
DOI:
10.17188/1270731

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2HfS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270731.
Persson, Kristin, & Project, Materials. Materials Data on Rb2HfS4 by Materials Project. United States. doi:10.17188/1270731.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2HfS4 by Materials Project". United States. doi:10.17188/1270731. https://www.osti.gov/servlets/purl/1270731. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1270731,
title = {Materials Data on Rb2HfS4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2HfS4 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 7-coordinate geometry to seven S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.23–3.69 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.88 Å. Hf4+ is bonded to six S+1.50- atoms to form distorted edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.49–2.59 Å. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 7-coordinate geometry to five Rb1+, one Hf4+, and one S+1.50- atom. The S–S bond length is 2.11 Å. In the second S+1.50- site, S+1.50- is bonded in a 6-coordinate geometry to four Rb1+, one Hf4+, and one S+1.50- atom. In the third S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Hf4+ atoms. In the fourth S+1.50- site, S+1.50- is bonded to three equivalent Rb1+ and two equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SRb3Hf2 trigonal bipyramids.},
doi = {10.17188/1270731},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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