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DOE OSTI · 1730345

Materials Data on CaB4 by Materials Project

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Abstract

CaB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Ca–B bond distances ranging from 2.75–3.12 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ca and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ca and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Ca and three B atoms. The B–B bond length is 1.72 Å.

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36 MATERIALS SCIENCEB-CaCaB4crystal structure

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2020-04-30. Materials Data on CaB4 by Materials Project. https://doi.org/10.17188/1730345

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