Materials Data on LaCeB12 by Materials Project

Abstract

CeLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. There are sixteen shorter (3.04 Å) and eight longer (3.05 Å) Ce–B bond lengths. La3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All La–B bond lengths are 3.05 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.77 Å. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent La3+ and five B+0.50- atoms. The B–B bond length is 1.66 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Ce3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.