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DOE OSTI · 1715840

Materials Data on Sb2Se3 by Materials Project

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Abstract

Sb2Se3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Sb2Se3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.58 Å) and two longer (2.72 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.25 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sb3+ atoms.

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36 MATERIALS SCIENCEcrystal structureSb-SeSb2Se3

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2019-01-11. Materials Data on Sb2Se3 by Materials Project. https://doi.org/10.17188/1715840

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