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Title: Materials Data on Cd4P2I3 by Materials Project

Abstract

Cd4P2I3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 2.99–3.63 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 3.10–3.50 Å. In the third Cd2+ site, Cd2+ is bonded to two equivalent P+2.50- and two I1- atoms to form edge-sharing CdP2I2 tetrahedra. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–P bond lengths. There are one shorter (2.89 Å) and one longer (2.90 Å) Cd–I bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two P+2.50- and four I1- atoms. Both Cd–P bond lengths are 2.54 Å. There are a spread of Cd–I bond distances ranging from 3.28–3.59 Å. There are two inequivalent P+2.50-more » sites. In the first P+2.50- site, P+2.50- is bonded to three Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with three equivalent PCd3P tetrahedra and an edgeedge with one PCd5 trigonal bipyramid. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.« less

Publication Date:
Other Number(s):
mp-568545
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; Cd4P2I3; Cd-I-P
OSTI Identifier:
1274491
DOI:
10.17188/1274491

Citation Formats

The Materials Project. Materials Data on Cd4P2I3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274491.
The Materials Project. Materials Data on Cd4P2I3 by Materials Project. United States. doi:10.17188/1274491.
The Materials Project. 2020. "Materials Data on Cd4P2I3 by Materials Project". United States. doi:10.17188/1274491. https://www.osti.gov/servlets/purl/1274491. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274491,
title = {Materials Data on Cd4P2I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd4P2I3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 2.99–3.63 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 3.10–3.50 Å. In the third Cd2+ site, Cd2+ is bonded to two equivalent P+2.50- and two I1- atoms to form edge-sharing CdP2I2 tetrahedra. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–P bond lengths. There are one shorter (2.89 Å) and one longer (2.90 Å) Cd–I bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two P+2.50- and four I1- atoms. Both Cd–P bond lengths are 2.54 Å. There are a spread of Cd–I bond distances ranging from 3.28–3.59 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with three equivalent PCd3P tetrahedra and an edgeedge with one PCd5 trigonal bipyramid. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.},
doi = {10.17188/1274491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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