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Title: Materials Data on Ca2PI by Materials Project

Abstract

Ca2PI crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent P3- and two equivalent I1- atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Ca–P bond lengths. There are one shorter (3.33 Å) and one longer (3.40 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent I1- atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Ca–P bond lengths. There are a spread of Ca–I bond distances ranging from 3.37–3.66 Å. P3- is bonded to six Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.

Publication Date:
Other Number(s):
mp-635393
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:
1279541
DOI:
10.17188/1279541

Citation Formats

The Materials Project. Materials Data on Ca2PI by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279541.
The Materials Project. Materials Data on Ca2PI by Materials Project. United States. doi:10.17188/1279541.
The Materials Project. 2020. "Materials Data on Ca2PI by Materials Project". United States. doi:10.17188/1279541. https://www.osti.gov/servlets/purl/1279541. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1279541,
title = {Materials Data on Ca2PI by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2PI crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three equivalent P3- and two equivalent I1- atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Ca–P bond lengths. There are one shorter (3.33 Å) and one longer (3.40 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to three equivalent P3- and three equivalent I1- atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Ca–P bond lengths. There are a spread of Ca–I bond distances ranging from 3.37–3.66 Å. P3- is bonded to six Ca2+ atoms to form edge-sharing PCa6 octahedra. I1- is bonded in a 5-coordinate geometry to five Ca2+ atoms.},
doi = {10.17188/1279541},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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