Materials Data on BaLaB12 by Materials Project

Abstract

BaLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.10 Å) and sixteen longer (3.12 Å) Ba–B bond lengths. La is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.09 Å) La–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent La, and five B atoms. There are a spread of B–B bond distances ranging from 1.70–1.78 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent La and five B atoms. The B–B bond length is 1.67 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å.