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DOE OSTI · 1281409

Materials Data on PSeCl9 by Materials Project

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Abstract

PCl4SeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is zero-dimensional and consists of eight [pcl4]+1 molecules and four SeCl5 clusters. In each SeCl5 cluster, there are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to six Cl1- atoms to form distorted corner-sharing SeCl6 octahedra. There are a spread of Se–Cl bond distances ranging from 2.24–2.93 Å. In the second Se4+ site, Se4+ is bonded to five Cl1- atoms to form corner-sharing SeCl5 square pyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Se–Cl bond distances ranging from 2.20–2.62 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Se4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.

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36 MATERIALS SCIENCECl-P-Secrystal structurePSeCl9

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2020-04-29. Materials Data on PSeCl9 by Materials Project. https://doi.org/10.17188/1281409

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36 MATERIALS SCIENCE↗