Materials Data on Ba3(H6Ir)2 by Materials Project

Abstract

Ba3Ir2H12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve equivalent H1- atoms to form BaH12 cuboctahedra that share edges with twelve BaH12 cuboctahedra and edges with six equivalent IrH6 octahedra. All Ba–H bond lengths are 3.00 Å. In the second Ba2+ site, Ba2+ is bonded to twelve H1- atoms to form distorted BaH12 cuboctahedra that share corners with six equivalent BaH12 cuboctahedra, edges with three equivalent BaH12 cuboctahedra, faces with three equivalent BaH12 cuboctahedra, and faces with four equivalent IrH6 octahedra. There are a spread of Ba–H bond distances ranging from 2.77–2.98 Å. Ir3+ is bonded to six H1- atoms to form IrH6 octahedra that share edges with three equivalent BaH12 cuboctahedra and faces with four equivalent BaH12 cuboctahedra. There is three shorter (1.68 Å) and three longer (1.70 Å) Ir–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a rectangular see-saw-like geometry to three equivalent Ba2+ and one Ir3+ atom. In the second H1- site, H1- is bonded to three Ba2+ and one Ir3+ atom to form a mixture of distorted corner and edge-sharing HBa3Ir tetrahedra.