Materials Data on ThB4 by Materials Project

Abstract

ThB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Th–B bond distances ranging from 2.77–3.09 Å. There are three inequivalent B sites. In the first B site, B is bonded in a distorted trigonal planar geometry to six equivalent Th and three B atoms. There is two shorter (1.75 Å) and one longer (1.84 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.66 Å) and four longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Th and five B atoms. Both B–B bond lengths are 1.84 Å.