Materials Data on SrSmB12 by Materials Project

Abstract

SrSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.06 Å) and sixteen longer (3.07 Å) Sr–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. All Sm–B bond lengths are 3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Sr, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sr and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.65 Å.