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DOE OSTI · 1287642

Materials Data on HgPSe3 by Materials Project

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Abstract

HgPSe3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two HgPSe3 sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded to four Se2- atoms to form distorted edge-sharing HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.85 Å. P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one Hg1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Hg1+ and one P5+ atom.

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36 MATERIALS SCIENCEcrystal structureHg-P-SeHgPSe3

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2020-07-24. Materials Data on HgPSe3 by Materials Project. https://doi.org/10.17188/1287642

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