DOE OSTI2020
ThSc2(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.00 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are a spread of Th–B bond distances ranging from 3.02–3.19 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.19 Å. There are a spread of Sc–B bond distances ranging from 3.00–3.17 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.91 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.18 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.12 Å) Sc–B bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.23 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are four shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.31 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.22 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.