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Title: Materials Data on Rb2Mn2Be3F12 by Materials Project

Abstract

Rb2Be3Mn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.33 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Mn–F bond lengths. There are four inequivalent F1- sites.more » In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1209659
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; Rb2Mn2Be3F12; Be-F-Mn-Rb
OSTI Identifier:
1688276
DOI:
https://doi.org/10.17188/1688276

Citation Formats

The Materials Project. Materials Data on Rb2Mn2Be3F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688276.
The Materials Project. Materials Data on Rb2Mn2Be3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1688276
The Materials Project. 2020. "Materials Data on Rb2Mn2Be3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1688276. https://www.osti.gov/servlets/purl/1688276. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1688276,
title = {Materials Data on Rb2Mn2Be3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2Be3Mn2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Rb–F bond distances ranging from 3.01–3.33 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.16 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Be2+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+, one Be2+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one Mn2+ atom.},
doi = {10.17188/1688276},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}