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DOE OSTI · 1655162

Materials Data on Cd4AsPI3 by Materials Project

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Abstract

Cd4AsPI3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one As3- and three equivalent I1- atoms. The Cd–As bond length is 2.61 Å. All Cd–I bond lengths are 2.95 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to one As3-, one P2-, and three equivalent I1- atoms. The Cd–As bond length is 2.63 Å. The Cd–P bond length is 2.57 Å. There are a spread of Cd–I bond distances ranging from 3.08–3.62 Å. As3- is bonded to four Cd2+ atoms to form AsCd4 trigonal pyramids that share corners with three equivalent PCd3P tetrahedra. P2- is bonded to three equivalent Cd2+ and one P2- atom to form PCd3P tetrahedra that share corners with three equivalent AsCd4 trigonal pyramids. The P–P bond length is 2.20 Å. I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

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2020-04-29. Materials Data on Cd4AsPI3 by Materials Project. https://doi.org/10.17188/1655162

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