Materials Data on Th2B15 by Materials Project

Abstract

Th2B15 is Calcium hexaboride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Th–B bond distances ranging from 2.96–3.08 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Th–B bond distances ranging from 3.01–3.03 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.63 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 Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. All B–B bond lengths are 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. All B–B bond lengths are 1.75 Å. In the fifth B site, B is bonded in a 5-coordinate geometry to five B atoms. There is one shorter (1.66 Å) and four longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 7-coordinate geometry to two equivalent Th and five B atoms. There is one shorter (1.66 Å) and two longer (1.74 Å) B–B bond length. In the seventh B site, B is bonded in a 1-coordinate geometry to four Th and five B atoms. There is one shorter (1.63 Å) and two longer (1.76 Å) B–B bond length. In the eighth B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.63 Å) and two longer (1.76 Å) B–B bond length.