Materials Data on ErH3 by Materials Project

Abstract

ErH3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen H1- atoms. There are a spread of Er–H bond distances ranging from 2.09–2.54 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Er3+ atoms to form HEr6 octahedra that share corners with twelve equivalent HEr6 octahedra, corners with eighteen equivalent HEr4 tetrahedra, edges with six equivalent HEr6 octahedra, edges with six equivalent HEr4 tetrahedra, faces with two equivalent HEr6 octahedra, and faces with six equivalent HEr4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second H1- site, H1- is bonded to four equivalent Er3+ atoms to form HEr4 tetrahedra that share corners with nine equivalent HEr6 octahedra, corners with nineteen equivalent HEr4 tetrahedra, edges with three equivalent HEr6 octahedra, edges with three equivalent HEr4 tetrahedra, faces with three equivalent HEr6 octahedra, and a faceface with one HEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–60°.