Materials Data on Ba9In4H by Materials Project

Abstract

Ba9In4H crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent In and two equivalent H atoms to form distorted corner-sharing BaIn4H2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–In bond lengths are 3.65 Å. Both Ba–H bond lengths are 2.99 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent In and one H atom. There are two shorter (3.70 Å) and one longer (3.75 Å) Ba–In bond lengths. The Ba–H bond length is 3.01 Å. In the third Ba site, Ba is bonded in a distorted trigonal planar geometry to three equivalent In atoms. There are one shorter (3.57 Å) and two longer (3.66 Å) Ba–In bond lengths. In is bonded in a 7-coordinate geometry to seven Ba atoms. H is bonded to six Ba atoms to form corner-sharing HBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.