Materials Data on KYb(BH4)4 by Materials Project

Abstract

KYb(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra and edges with two equivalent KH6 octahedra. There are two shorter (2.65 Å) and four longer (2.85 Å) K–H bond lengths. Yb3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are a spread of Yb–H bond distances ranging from 2.27–2.51 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share corners with two equivalent KH6 octahedra. The corner-sharing octahedral tilt angles are 71°. There is one shorter (1.22 Å) and three longer (1.24 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Yb3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Yb3+ and one B3- atom.