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DOE OSTI · 1276515

Materials Data on Cs3BAs2 by Materials Project

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Abstract

Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.

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36 MATERIALS SCIENCEAs-B-Cscrystal structureCs3BAs2

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2020-07-15. Materials Data on Cs3BAs2 by Materials Project. https://doi.org/10.17188/1276515

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