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Title: Materials Data on SrLiAlF6 by Materials Project

Abstract

LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. Sr2+ is bonded to six F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Sr–F bond distances ranging from 2.45–2.47 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+,more » one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom.« less

Publication Date:
Other Number(s):
mp-1195827
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; SrLiAlF6; Al-F-Li-Sr
OSTI Identifier:
1666872
DOI:
https://doi.org/10.17188/1666872

Citation Formats

The Materials Project. Materials Data on SrLiAlF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666872.
The Materials Project. Materials Data on SrLiAlF6 by Materials Project. United States. doi:https://doi.org/10.17188/1666872
The Materials Project. 2020. "Materials Data on SrLiAlF6 by Materials Project". United States. doi:https://doi.org/10.17188/1666872. https://www.osti.gov/servlets/purl/1666872. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1666872,
title = {Materials Data on SrLiAlF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiSrAlF6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–F bond distances ranging from 2.02–2.11 Å. Sr2+ is bonded to six F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Sr–F bond distances ranging from 2.45–2.47 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Sr2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Al3+ atom.},
doi = {10.17188/1666872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}