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DOE OSTI · 1276488

Materials Data on CsBSe3 by Materials Project

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Abstract

CsBSe3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four cesium molecules and two BSe3 ribbons oriented in the (1, 0, 0) direction. In each BSe3 ribbon, B3- is bonded to four Se+0.67+ atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.06–2.10 Å. There are three inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom. In the second Se+0.67+ site, Se+0.67+ is bonded in a water-like geometry to two equivalent B3- atoms. In the third Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

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36 MATERIALS SCIENCEB-Cs-Secrystal structureCsBSe3

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2020-05-09. Materials Data on CsBSe3 by Materials Project. https://doi.org/10.17188/1276488

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