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Title: Materials Data on RbZnF3 by Materials Project

Abstract

RbZnF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Rb–F bond distances ranging from 2.97–3.13 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight ZnF6 octahedra. There are six shorter (3.01 Å) and six longer (3.04 Å) Rb–F bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.06 Å) and three longer (2.10 Å) Zn–F bond lengths.more » In the second Zn2+ site, Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–F bond lengths are 2.09 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-4975
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; RbZnF3; F-Rb-Zn
OSTI Identifier:
1208526
DOI:
https://doi.org/10.17188/1208526

Citation Formats

The Materials Project. Materials Data on RbZnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208526.
The Materials Project. Materials Data on RbZnF3 by Materials Project. United States. doi:https://doi.org/10.17188/1208526
The Materials Project. 2020. "Materials Data on RbZnF3 by Materials Project". United States. doi:https://doi.org/10.17188/1208526. https://www.osti.gov/servlets/purl/1208526. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1208526,
title = {Materials Data on RbZnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbZnF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Rb–F bond distances ranging from 2.97–3.13 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight ZnF6 octahedra. There are six shorter (3.01 Å) and six longer (3.04 Å) Rb–F bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.06 Å) and three longer (2.10 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–F bond lengths are 2.09 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Zn2+ atoms.},
doi = {10.17188/1208526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}