Materials Data on CdH5N2F3 by Materials Project

Abstract

CdN2H5F3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CdN2H5F3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to one N2- and five F1- atoms to form a mixture of edge and corner-sharing CdNF5 octahedra. The corner-sharing octahedral tilt angles are 23°. The Cd–N bond length is 2.33 Å. There are a spread of Cd–F bond distances ranging from 2.22–2.35 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.05 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- 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 N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cd2+ and two equivalent H1+ atoms.