Materials Data on Y10H21 by Materials Project

Abstract

Y10H21 is alpha bismuth trifluoride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.25–2.59 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are one shorter (2.20 Å) and seven longer (2.26 Å) Y–H bond lengths. In the third Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.21–2.58 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight H atoms. There are a spread of Y–H bond distances ranging from 2.20–2.27 Å. In the fifth Y site, Y is bonded in a distorted body-centered cubic geometry to nine H atoms. There are a spread of Y–H bond distances ranging from 2.26–2.58 Å. There are eleven inequivalent H sites. In the first H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the third H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the fifth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the sixth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the seventh H site, H is bonded to four Y atoms to form HY4 tetrahedra that share a cornercorner with one HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the eighth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with two equivalent HY6 octahedra, corners with sixteen HY4 tetrahedra, and edges with six HY4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the ninth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the tenth H site, H is bonded to four Y atoms to form HY4 tetrahedra that share corners with sixteen HY4 tetrahedra, edges with six HY4 tetrahedra, and a faceface with one HY6 octahedra. In the eleventh H site, H is bonded to six Y atoms to form a mixture of corner and face-sharing HY6 octahedra.