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Title: Materials Data on CsAgCl3 by Materials Project

Abstract

CsAgCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight AgCl6 octahedra. There are four shorter (3.70 Å) and eight longer (3.81 Å) Cs–Cl bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.42 Å) and four longer (2.78 Å) Ag–Cl bond lengths. In the second Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (3.14 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two Ag2+ atoms. In the second Cl1- site, Cl1-more » is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Ag2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28610
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsAgCl3; Ag-Cl-Cs
OSTI Identifier:
1202704
DOI:
https://doi.org/10.17188/1202704

Citation Formats

The Materials Project. Materials Data on CsAgCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202704.
The Materials Project. Materials Data on CsAgCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1202704
The Materials Project. 2020. "Materials Data on CsAgCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1202704. https://www.osti.gov/servlets/purl/1202704. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1202704,
title = {Materials Data on CsAgCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsAgCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight AgCl6 octahedra. There are four shorter (3.70 Å) and eight longer (3.81 Å) Cs–Cl bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.42 Å) and four longer (2.78 Å) Ag–Cl bond lengths. In the second Ag2+ site, Ag2+ is bonded to six Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.43 Å) and two longer (3.14 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two Ag2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Ag2+ atoms.},
doi = {10.17188/1202704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}