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DOE OSTI · 1204229

Materials Data on Pt5Se4 by Materials Project

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Abstract

Pt5Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pt+1.60+ sites. In the first Pt+1.60+ site, Pt+1.60+ is bonded in a T-shaped geometry to three Se2- atoms. There are a spread of Pt–Se bond distances ranging from 2.48–2.52 Å. In the second Pt+1.60+ site, Pt+1.60+ is bonded to four Se2- atoms to form distorted corner-sharing PtSe4 trigonal pyramids. There are a spread of Pt–Se bond distances ranging from 2.47–2.64 Å. In the third Pt+1.60+ site, Pt+1.60+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Pt–Se bond lengths are 2.46 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pt+1.60+ atoms to form distorted corner-sharing SePt4 tetrahedra. In the second Se2- site, Se2- is bonded to four Pt+1.60+ atoms to form a mixture of distorted corner and edge-sharing SePt4 tetrahedra.

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36 MATERIALS SCIENCEcrystal structurePt-SePt5Se4

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2020-07-14. Materials Data on Pt5Se4 by Materials Project. https://doi.org/10.17188/1204229

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