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Title: Materials Data on RbV5S8 by Materials Project

Abstract

RbV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.34 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.40 Å) and two longer (2.42 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–S bond distances ranging from 2.28–2.54 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–S bond distances ranging from 2.27–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalentmore » V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three V3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four V3+ atoms.« less

Publication Date:
Other Number(s):
mp-1104630
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; RbV5S8; Rb-S-V
OSTI Identifier:
1656132
DOI:
https://doi.org/10.17188/1656132

Citation Formats

The Materials Project. Materials Data on RbV5S8 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1656132.
The Materials Project. Materials Data on RbV5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1656132
The Materials Project. 2018. "Materials Data on RbV5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1656132. https://www.osti.gov/servlets/purl/1656132. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1656132,
title = {Materials Data on RbV5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {RbV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.34 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.40 Å) and two longer (2.42 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–S bond distances ranging from 2.28–2.54 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–S bond distances ranging from 2.27–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three V3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and four V3+ atoms.},
doi = {10.17188/1656132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}