U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-559228
- 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; Rb2HfS4; Hf-Rb-S
- OSTI Identifier:
- 1270731
- DOI:
- https://doi.org/10.17188/1270731
Citation Formats
The Materials Project. Materials Data on Rb2HfS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270731.
The Materials Project. Materials Data on Rb2HfS4 by Materials Project. United States. doi:https://doi.org/10.17188/1270731
The Materials Project. 2020.
"Materials Data on Rb2HfS4 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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}
}