Materials Data on K2ReH9 by Materials Project
K2ReH9 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to ten H+0.56- atoms. There are eight shorter (2.70 Å) and two longer (2.92 Å) K–H bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to fourteen H+0.56- atoms. There are a spread of K–H bond distances ranging from 2.92–3.06 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.68 Å) and six longer (1.71 Å) Re–H bond length. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There is three shorter (1.69 Å) and six longer (1.71 Å) Re–H bond length. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a 1-coordinate geometry to three K1+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent K1+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a 4-coordinate geometry to three K1+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent K1+ and one Re3+ atom.