Materials Data on CaSmB12 by Materials Project

Abstract

CaSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ca–B bond lengths are 3.04 Å. Sm is bonded in a 8-coordinate geometry to twenty-four B atoms. All Sm–B bond lengths are 3.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Sm, and five B atoms. There is one shorter (1.66 Å) and four longer (1.75 Å) B–B bond length. In the second 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. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. The B–B bond length is 1.66 Å.