Materials Data on LaGdB12 by Materials Project

Abstract

GdLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Gd–B bond lengths are 3.04 Å. La3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All La–B bond lengths are 3.04 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 Gd3+, two equivalent La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length. 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 1.65 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Gd3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.