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Title: Materials Data on Li2CaHfF8 by Materials Project

Abstract

Li2CaHfF8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.32 Å) and four longer (2.41 Å) Ca–F bond lengths. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.09 Å) and four longer (2.16 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Hf4+ atom.

Publication Date:
Other Number(s):
mp-16577
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; Li2CaHfF8; Ca-F-Hf-Li
OSTI Identifier:
1192039
DOI:
https://doi.org/10.17188/1192039

Citation Formats

The Materials Project. Materials Data on Li2CaHfF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192039.
The Materials Project. Materials Data on Li2CaHfF8 by Materials Project. United States. doi:https://doi.org/10.17188/1192039
The Materials Project. 2020. "Materials Data on Li2CaHfF8 by Materials Project". United States. doi:https://doi.org/10.17188/1192039. https://www.osti.gov/servlets/purl/1192039. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1192039,
title = {Materials Data on Li2CaHfF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CaHfF8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal pyramidal geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.32 Å) and four longer (2.41 Å) Ca–F bond lengths. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.09 Å) and four longer (2.16 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Hf4+ atom.},
doi = {10.17188/1192039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}