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Title: Materials Data on Ca2AsI by Materials Project

Abstract

Ca2AsI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent As3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing CaAs3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–As bond lengths are 2.93 Å. All Ca–I bond lengths are 3.43 Å. As3- is bonded to six equivalent Ca2+ atoms to form AsCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent AsCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 12°. I1- is bonded to six equivalent Ca2+ atoms to form ICa6 octahedra that share corners with six equivalent AsCa6 octahedra, edges with six equivalent AsCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 12°.

Authors:
Publication Date:
Other Number(s):
mp-28554
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; Ca2AsI; As-Ca-I
OSTI Identifier:
1202656
DOI:
https://doi.org/10.17188/1202656

Citation Formats

The Materials Project. Materials Data on Ca2AsI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202656.
The Materials Project. Materials Data on Ca2AsI by Materials Project. United States. doi:https://doi.org/10.17188/1202656
The Materials Project. 2020. "Materials Data on Ca2AsI by Materials Project". United States. doi:https://doi.org/10.17188/1202656. https://www.osti.gov/servlets/purl/1202656. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202656,
title = {Materials Data on Ca2AsI by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2AsI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent As3- and three equivalent I1- atoms to form a mixture of edge and corner-sharing CaAs3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–As bond lengths are 2.93 Å. All Ca–I bond lengths are 3.43 Å. As3- is bonded to six equivalent Ca2+ atoms to form AsCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent AsCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 12°. I1- is bonded to six equivalent Ca2+ atoms to form ICa6 octahedra that share corners with six equivalent AsCa6 octahedra, edges with six equivalent AsCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 12°.},
doi = {10.17188/1202656},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}