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Title: Materials Data on CaB2F8 by Materials Project

Abstract

Ca(BF4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.41 Å) and one longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom.more » In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-12146
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaB2F8; B-Ca-F
OSTI Identifier:
1188600
DOI:
https://doi.org/10.17188/1188600

Citation Formats

The Materials Project. Materials Data on CaB2F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188600.
The Materials Project. Materials Data on CaB2F8 by Materials Project. United States. doi:https://doi.org/10.17188/1188600
The Materials Project. 2020. "Materials Data on CaB2F8 by Materials Project". United States. doi:https://doi.org/10.17188/1188600. https://www.osti.gov/servlets/purl/1188600. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1188600,
title = {Materials Data on CaB2F8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(BF4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.35–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There is three shorter (1.41 Å) and one longer (1.42 Å) B–F bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Ca2+ and one B3+ atom.},
doi = {10.17188/1188600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}