Materials Data on NaYb(BH4)4 by Materials Project

Abstract

NaYb(BH4)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to six H+0.50+ atoms. There are two shorter (2.27 Å) and four longer (2.60 Å) Na–H bond lengths. Yb3+ is bonded to twelve H+0.50+ atoms to form YbH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Yb–H bond distances ranging from 2.34–2.38 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 faceface with one YbH12 cuboctahedra. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YbH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted 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 Na1+ 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 water-like geometry to one Na1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Yb3+ and one B3- atom.