Materials Data on KNaReH9 by Materials Project

Abstract

KNaReH9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten H+0.56- atoms. There are a spread of K–H bond distances ranging from 2.75–2.95 Å. Na1+ is bonded in a distorted body-centered cubic geometry to eight H+0.56- atoms. There are a spread of Na–H bond distances ranging from 2.36–2.48 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.68–1.72 Å. There are six inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to one Re3+ atom. In the fifth H+0.56- site, H+0.56- is bonded to two equivalent K1+, one Na1+, and one Re3+ atom to form a mixture of distorted corner and edge-sharing HK2NaRe tetrahedra. In the sixth H+0.56- site, H+0.56- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Re3+ atom.