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DOE OSTI · 1201633

Materials Data on Sn4P3 by Materials Project

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Abstract

Sn4P3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sn4P3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing SnP6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.79 Å) and three longer (2.99 Å) Sn–P bond lengths. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Sn–P bond lengths are 2.68 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Sn+2.25+ atoms to form a mixture of corner and edge-sharing PSn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second P3- site, P3- is bonded to six Sn+2.25+ atoms to form a mixture of corner and edge-sharing PSn6 octahedra. The corner-sharing octahedral tilt angles are 5°.

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36 MATERIALS SCIENCEcrystal structureP-SnSn4P3

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2020-07-16. Materials Data on Sn4P3 by Materials Project. https://doi.org/10.17188/1201633

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