Materials Data on Ba3NaB24 by Materials Project

Abstract

NaBa3B24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.10 Å) and eight longer (3.12 Å) Na–B bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.10–3.18 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to twenty-four B atoms. All Ba–B bond lengths are 3.13 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Ba, and five B atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. 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 1.74 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 1.74 Å. In the fifth B site, B is bonded in a 1-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 Na and five B atoms. The B–B bond length is 1.67 Å.