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Title: Materials Data on Cs3LiF4 by Materials Project

Abstract

Cs3LiF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share a cornercorner with one CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with five equivalent CsF6 octahedra, edges with four CsF7 pentagonal bipyramids, edges with two equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 2.95–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, and edges with eight CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.05–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonalmore » bipyramids, corners with two equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, edges with five CsF7 pentagonal bipyramids, edges with three equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cs–F bond distances ranging from 2.97–3.13 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CsF6 octahedra, corners with five CsF7 pentagonal bipyramids, edges with five CsF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. There are four inequivalent F1- sites. In the first 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 16°. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1271034
Report Number(s):
mp-559766
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Cs3LiF4; Cs-F-Li

Citation Formats

The Materials Project. Materials Data on Cs3LiF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271034.
The Materials Project. Materials Data on Cs3LiF4 by Materials Project. United States. https://doi.org/10.17188/1271034
The Materials Project. 2020. "Materials Data on Cs3LiF4 by Materials Project". United States. https://doi.org/10.17188/1271034. https://www.osti.gov/servlets/purl/1271034.
@article{osti_1271034,
title = {Materials Data on Cs3LiF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3LiF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share a cornercorner with one CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with five equivalent CsF6 octahedra, edges with four CsF7 pentagonal bipyramids, edges with two equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 2.95–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with three equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, and edges with eight CsF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–F bond distances ranging from 3.05–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to seven F1- atoms to form distorted CsF7 pentagonal bipyramids that share corners with two equivalent CsF6 octahedra, corners with three CsF7 pentagonal bipyramids, corners with two equivalent LiF4 tetrahedra, edges with three equivalent CsF6 octahedra, edges with five CsF7 pentagonal bipyramids, edges with three equivalent LiF4 tetrahedra, and faces with two equivalent CsF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cs–F bond distances ranging from 2.97–3.13 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CsF6 octahedra, corners with five CsF7 pentagonal bipyramids, edges with five CsF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–82°. There are a spread of Li–F bond distances ranging from 1.91–1.95 Å. There are four inequivalent F1- sites. In the first 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 16°. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Li1+ atom.},
doi = {10.17188/1271034},
url = {https://www.osti.gov/biblio/1271034}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}