Materials Data on K2Be2NiH6F8 by Materials Project
(KBeHF4)2NiH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two NiH4 clusters and one KBeHF4 framework. In each NiH4 cluster, Ni2+ is bonded in a square co-planar geometry to four H atoms. All Ni–H bond lengths are 1.57 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 1-coordinate geometry to one Ni2+ and one H atom. The H–H bond length is 0.82 Å. In the second H site, H is bonded in a 1-coordinate geometry to one Ni2+ and one H atom. In the KBeHF4 framework, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.59–2.69 Å. Be2+ is bonded in a distorted trigonal pyramidal geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.47–2.22 Å. H is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.99 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ and one H atom.