Materials Data on SmH3 by Materials Project

Abstract

SmH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.31 Å) and six longer (2.66 Å) Sm–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Sm3+ atoms to form HSm4 tetrahedra that share corners with twelve equivalent HSm6 octahedra, corners with sixteen equivalent HSm4 tetrahedra, edges with six equivalent HSm4 tetrahedra, and faces with four equivalent HSm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Sm3+ atoms to form HSm6 octahedra that share corners with six equivalent HSm6 octahedra, corners with twenty-four equivalent HSm4 tetrahedra, edges with twelve equivalent HSm6 octahedra, and faces with eight equivalent HSm4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.