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Title: Materials Data on Cs4Mg3F10 by Materials Project

Abstract

Cs4Mg3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–F bond distances ranging from 1.94–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form face-sharing MgF6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In themore » third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.« less

Publication Date:
Other Number(s):
mp-5476
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; Cs4Mg3F10; Cs-F-Mg
OSTI Identifier:
1267313
DOI:
10.17188/1267313

Citation Formats

The Materials Project. Materials Data on Cs4Mg3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267313.
The Materials Project. Materials Data on Cs4Mg3F10 by Materials Project. United States. doi:10.17188/1267313.
The Materials Project. 2020. "Materials Data on Cs4Mg3F10 by Materials Project". United States. doi:10.17188/1267313. https://www.osti.gov/servlets/purl/1267313. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267313,
title = {Materials Data on Cs4Mg3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Mg3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.08–3.58 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.23 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–F bond distances ranging from 1.94–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form face-sharing MgF6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Mg–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third F1- site, F1- is bonded in a linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.},
doi = {10.17188/1267313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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