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Title: Materials Data on LiZnInF6 by Materials Project

Abstract

LiZnInF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent InF6 octahedra, corners with six equivalent ZnF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.03–2.19 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent InF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Zn–F bond distances ranging from 2.05–2.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent ZnF6 octahedra and edgesmore » with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All In–F bond lengths are 2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom.« less

Publication Date:
Other Number(s):
mp-1210934
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; LiZnInF6; F-In-Li-Zn
OSTI Identifier:
1749716
DOI:
https://doi.org/10.17188/1749716

Citation Formats

The Materials Project. Materials Data on LiZnInF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749716.
The Materials Project. Materials Data on LiZnInF6 by Materials Project. United States. doi:https://doi.org/10.17188/1749716
The Materials Project. 2020. "Materials Data on LiZnInF6 by Materials Project". United States. doi:https://doi.org/10.17188/1749716. https://www.osti.gov/servlets/purl/1749716. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749716,
title = {Materials Data on LiZnInF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiZnInF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent InF6 octahedra, corners with six equivalent ZnF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.03–2.19 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent InF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Zn–F bond distances ranging from 2.05–2.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent ZnF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All In–F bond lengths are 2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom.},
doi = {10.17188/1749716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}