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Title: Materials Data on Rb2Zr3OF12 by Materials Project

Abstract

Rb2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form face-sharing RbF12 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.18 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. All Rb–F bond lengths are 2.84 Å. In the third Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with three equivalent RbF6 cuboctahedra and a faceface with one RbF12 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.95 Å) Rb–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.10 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.more » In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17085
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; Rb2Zr3OF12; F-O-Rb-Zr
OSTI Identifier:
1192321
DOI:
https://doi.org/10.17188/1192321

Citation Formats

The Materials Project. Materials Data on Rb2Zr3OF12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192321.
The Materials Project. Materials Data on Rb2Zr3OF12 by Materials Project. United States. doi:https://doi.org/10.17188/1192321
The Materials Project. 2020. "Materials Data on Rb2Zr3OF12 by Materials Project". United States. doi:https://doi.org/10.17188/1192321. https://www.osti.gov/servlets/purl/1192321. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1192321,
title = {Materials Data on Rb2Zr3OF12 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form face-sharing RbF12 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.18 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing RbF6 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. All Rb–F bond lengths are 2.84 Å. In the third Rb1+ site, Rb1+ is bonded to six F1- atoms to form distorted RbF6 octahedra that share corners with three equivalent RbF6 cuboctahedra and a faceface with one RbF12 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.95 Å) Rb–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.10 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Rb1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Zr4+ atom.},
doi = {10.17188/1192321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}