Materials Data on CeThB12 by Materials Project

Abstract

ThCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to twenty-four B atoms. All Th–B bond lengths are 3.02 Å. Ce is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ce–B bond lengths are 3.02 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. There is one shorter (1.63 Å) and four longer (1.76 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. The B–B bond length is 1.63 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ce and five B atoms. The B–B bond length is 1.63 Å.