Materials Data on NaTc2N5OF12 by Materials Project

Abstract

(NaTc2N2OF12)2(N2)3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of six ammonia molecules and two NaTc2N2OF12 sheets oriented in the (0, 0, 1) direction. In each NaTc2N2OF12 sheet, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TcOF5 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.39 Å) and two longer (2.69 Å) Na–F bond lengths. Tc6+ is bonded to one O2- and five F1- atoms to form TcOF5 octahedra that share a cornercorner with one TcOF5 octahedra and corners with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tc–O bond length is 1.86 Å. There are a spread of Tc–F bond distances ranging from 1.87–1.93 Å. N+0.20+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.35 Å. O2- is bonded in a linear geometry to two equivalent Tc6+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one N+0.20+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tc6+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Tc6+ atom.