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Title: Materials Data on Be3Tl2Co2F12 by Materials Project

Abstract

Be3Co2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.57–1.60 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–3.32 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 2.99–3.31 Å. There are four inequivalent F1- sites.more » In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Co2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Co2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Co2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Co2+, and one Tl1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214371
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; Be3Tl2Co2F12; Be-Co-F-Tl
OSTI Identifier:
1718662
DOI:
https://doi.org/10.17188/1718662

Citation Formats

The Materials Project. Materials Data on Be3Tl2Co2F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718662.
The Materials Project. Materials Data on Be3Tl2Co2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1718662
The Materials Project. 2020. "Materials Data on Be3Tl2Co2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1718662. https://www.osti.gov/servlets/purl/1718662. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718662,
title = {Materials Data on Be3Tl2Co2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {Be3Co2Tl2F12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four CoF6 octahedra. The corner-sharing octahedra tilt angles range from 15–49°. There are a spread of Be–F bond distances ranging from 1.57–1.60 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–F bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.94–3.32 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Tl–F bond distances ranging from 2.99–3.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Co2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Be2+, one Co2+, and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Be2+, one Co2+, and two Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Be2+, one Co2+, and one Tl1+ atom.},
doi = {10.17188/1718662},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}