Materials Data on KH8W(NF3)2 by Materials Project

Abstract

KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom.