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DOE OSTI2020

Materials Data on CaB4 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaBiB by Materials Project

CaBBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four bismuth molecules and one CaB framework. In the CaB framework, Ca2+ is bonded to four equivalent B3- atoms to form corner-sharing CaB4 tetrahedra. All Ca–B bond lengths are 2.99 Å. B3- is bonded to four equivalent Ca2+ atoms to form corner-sharing BCa4 tetrahedra.

36 MATERIALS SCIENCE↗