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Title: Materials Data on Cs2LiF3 by Materials Project

Abstract

Cs2LiF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, corners with two equivalent LiF4 tetrahedra, edges with five equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 2.92–3.10 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, edges with two equivalent CsF8 hexagonal bipyramids, edges with five equivalent CsF6 octahedra, edges with six equivalent LiF4 tetrahedra, and faces with two equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.08–3.14 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CsF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges withmore » six equivalent CsF8 hexagonal bipyramids, and an edgeedge with one CsF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.86 Å) and two longer (2.16 Å) Li–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 3°.« less

Publication Date:
Other Number(s):
mp-553988
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; Cs2LiF3; Cs-F-Li
OSTI Identifier:
1267676
DOI:
10.17188/1267676

Citation Formats

The Materials Project. Materials Data on Cs2LiF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267676.
The Materials Project. Materials Data on Cs2LiF3 by Materials Project. United States. doi:10.17188/1267676.
The Materials Project. 2020. "Materials Data on Cs2LiF3 by Materials Project". United States. doi:10.17188/1267676. https://www.osti.gov/servlets/purl/1267676. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1267676,
title = {Materials Data on Cs2LiF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2LiF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, corners with two equivalent LiF4 tetrahedra, edges with five equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 2.92–3.10 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, edges with two equivalent CsF8 hexagonal bipyramids, edges with five equivalent CsF6 octahedra, edges with six equivalent LiF4 tetrahedra, and faces with two equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.08–3.14 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CsF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with six equivalent CsF8 hexagonal bipyramids, and an edgeedge with one CsF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.86 Å) and two longer (2.16 Å) Li–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1267676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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