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Title: Materials Data on BaAs2F12 by Materials Project

Abstract

BaBa3As8F48 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3As8F48 framework. In the Ba3As8F48 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All Ba–F bond lengths are 2.80 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.82 Å) As–F bond length. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.82 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the third F1- site, F1- is bonded inmore » a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1214710
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; BaAs2F12; As-Ba-F
OSTI Identifier:
1732043
DOI:
https://doi.org/10.17188/1732043

Citation Formats

The Materials Project. Materials Data on BaAs2F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732043.
The Materials Project. Materials Data on BaAs2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1732043
The Materials Project. 2020. "Materials Data on BaAs2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1732043. https://www.osti.gov/servlets/purl/1732043. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732043,
title = {Materials Data on BaAs2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBa3As8F48 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3As8F48 framework. In the Ba3As8F48 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AsF6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All Ba–F bond lengths are 2.80 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.82 Å) As–F bond length. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.73 Å) and three longer (1.82 Å) As–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1732043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}