Materials Data on ScH4NF4 by Materials Project

Abstract

ScF4NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of eight ammonium molecules and two ScF4 sheets oriented in the (0, 0, 1) direction. In each ScF4 sheet, Sc3+ is bonded to six F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Sc–F bond distances ranging from 2.02–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sc3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom.