DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbMgF3 by Materials Project

Abstract

RbMgF3 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 twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight MgF6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent MgF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven MgF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Rb–F bond distances ranging from 2.92–3.09 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–F bond lengths are 2.06 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that sharemore » corners with three equivalent RbF12 cuboctahedra, corners with three equivalent MgF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.01 Å) and three longer (2.06 Å) Mg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-541813
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; RbMgF3; F-Mg-Rb
OSTI Identifier:
1266101
DOI:
https://doi.org/10.17188/1266101

Citation Formats

The Materials Project. Materials Data on RbMgF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266101.
The Materials Project. Materials Data on RbMgF3 by Materials Project. United States. doi:https://doi.org/10.17188/1266101
The Materials Project. 2020. "Materials Data on RbMgF3 by Materials Project". United States. doi:https://doi.org/10.17188/1266101. https://www.osti.gov/servlets/purl/1266101. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1266101,
title = {Materials Data on RbMgF3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbMgF3 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 twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight MgF6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent MgF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven MgF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Rb–F bond distances ranging from 2.92–3.09 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent MgF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–F bond lengths are 2.06 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent MgF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one MgF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.01 Å) and three longer (2.06 Å) Mg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Mg2+ atoms.},
doi = {10.17188/1266101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}