Materials Data on Sc2B6Ir by Materials Project
Sc2IrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ir and fourteen B atoms. There are one shorter (3.00 Å) and two longer (3.07 Å) Sc–Ir bond lengths. There are a spread of Sc–B bond distances ranging from 2.60–2.75 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to two equivalent Ir and twelve B atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sc–Ir bond lengths. There are a spread of Sc–B bond distances ranging from 2.48–2.53 Å. Ir is bonded in a 12-coordinate geometry to five Sc and ten B atoms. There are a spread of Ir–B bond distances ranging from 2.28–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Sc and three B atoms. There are a spread of B–B bond distances ranging from 1.73–1.96 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Sc, two equivalent Ir, and three B atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. The B–B bond length is 1.74 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms.