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Title: Materials Data on Ca(PIr)2 by Materials Project

Abstract

Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-11168
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; Ca(PIr)2; Ca-Ir-P
OSTI Identifier:
1187605
DOI:
10.17188/1187605

Citation Formats

The Materials Project. Materials Data on Ca(PIr)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187605.
The Materials Project. Materials Data on Ca(PIr)2 by Materials Project. United States. doi:10.17188/1187605.
The Materials Project. 2020. "Materials Data on Ca(PIr)2 by Materials Project". United States. doi:10.17188/1187605. https://www.osti.gov/servlets/purl/1187605. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1187605,
title = {Materials Data on Ca(PIr)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(IrP)2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Ir and six equivalent P atoms. There are a spread of Ca–Ir bond distances ranging from 3.13–3.32 Å. There are a spread of Ca–P bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ca and four equivalent P atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Ir–P bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Ca and four equivalent P atoms. There are two shorter (2.25 Å) and two longer (2.32 Å) Ir–P bond lengths. P is bonded to three equivalent Ca and four Ir atoms to form a mixture of distorted face, edge, and corner-sharing PCa3Ir4 pentagonal bipyramids.},
doi = {10.17188/1187605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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