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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-16577
- 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; 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}
}