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Title: Materials Data on Ca2PI by Materials Project

Abstract

Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of corner and edge-sharing CaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–P bond lengths are 2.86 Å. All Ca–I bond lengths are 3.41 Å. P3- is bonded to six equivalent Ca2+ atoms to form PCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°. I1- is bonded to six equivalent Ca2+ atoms to form distorted ICa6 octahedra that share corners with six equivalent PCa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°.

Publication Date:
Other Number(s):
mp-23040
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; Ca2PI; Ca-I-P
OSTI Identifier:
1199187
DOI:
10.17188/1199187

Citation Formats

The Materials Project. Materials Data on Ca2PI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199187.
The Materials Project. Materials Data on Ca2PI by Materials Project. United States. doi:10.17188/1199187.
The Materials Project. 2020. "Materials Data on Ca2PI by Materials Project". United States. doi:10.17188/1199187. https://www.osti.gov/servlets/purl/1199187. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199187,
title = {Materials Data on Ca2PI by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2PI is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent P3- and three equivalent I1- atoms to form a mixture of corner and edge-sharing CaP3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–P bond lengths are 2.86 Å. All Ca–I bond lengths are 3.41 Å. P3- is bonded to six equivalent Ca2+ atoms to form PCa6 octahedra that share corners with six equivalent ICa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°. I1- is bonded to six equivalent Ca2+ atoms to form distorted ICa6 octahedra that share corners with six equivalent PCa6 octahedra, edges with six equivalent PCa6 octahedra, and edges with six equivalent ICa6 octahedra. The corner-sharing octahedral tilt angles are 14°.},
doi = {10.17188/1199187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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