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DOE OSTI · 1688891

Materials Data on Cd3PI3 by Materials Project

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Abstract

Cd3PI3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent P3- and two I1- atoms to form corner-sharing CdP2I2 tetrahedra. Both Cd–P bond lengths are 2.52 Å. Both Cd–I bond lengths are 3.05 Å. In the second Cd2+ site, Cd2+ is bonded to one P3- and three I1- atoms to form corner-sharing CdPI3 tetrahedra. The Cd–P bond length is 2.51 Å. There are one shorter (2.86 Å) and two longer (2.95 Å) Cd–I bond lengths. In the third Cd2+ site, Cd2+ is bonded to one P3- and three I1- atoms to form corner-sharing CdPI3 tetrahedra. The Cd–P bond length is 2.51 Å. There are one shorter (2.86 Å) and two longer (2.96 Å) Cd–I bond lengths. P3- is bonded to four Cd2+ atoms to form corner-sharing PCd4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Cd2+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.

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36 MATERIALS SCIENCECd-I-PCd3PI3crystal structure

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2020-05-09. Materials Data on Cd3PI3 by Materials Project. https://doi.org/10.17188/1688891

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36 MATERIALS SCIENCE↗