Materials Data on Ba3SmB24 by Materials Project

Abstract

Ba3SmB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.11–3.16 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.12 Å) and sixteen longer (3.13 Å) Ba–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.11 Å) Sm–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.78 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.64 Å.