Materials Data on SmYB12 by Materials Project
SmYB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Sm–B bond lengths are 3.02 Å. Y3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Y–B bond lengths are 3.02 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 Sm3+, two equivalent Y3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 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 Y3+ and five B+0.50- atoms. The B–B bond length is 1.63 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.