Materials Data on YH3 by Materials Project

Abstract

YH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to fourteen H1- atoms. There are a spread of Y–H bond distances ranging from 2.13–2.59 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Y3+ atoms to form HY6 octahedra that share corners with twelve equivalent HY6 octahedra, corners with eighteen equivalent HY4 tetrahedra, edges with six equivalent HY6 octahedra, edges with six equivalent HY4 tetrahedra, faces with two equivalent HY6 octahedra, and faces with six equivalent HY4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H1- site, H1- is bonded to four equivalent Y3+ atoms to form HY4 tetrahedra that share corners with nine equivalent HY6 octahedra, corners with nineteen equivalent HY4 tetrahedra, edges with three equivalent HY6 octahedra, edges with three equivalent HY4 tetrahedra, faces with three equivalent HY6 octahedra, and a faceface with one HY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°.