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DOE OSTI · 1685440

Materials Data on CsB3H8 by Materials Project

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Abstract

CsB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four CsB3H8 ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two H1+ atoms. Both Cs–H bond lengths are 3.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a distorted L-shaped geometry to two B3- atoms.

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36 MATERIALS SCIENCEB-Cs-Hcrystal structureCsB3H8

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2019-01-11. Materials Data on CsB3H8 by Materials Project. https://doi.org/10.17188/1685440

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36 MATERIALS SCIENCE↗