Materials Data on ScH8(NF2)3 by Materials Project

Abstract

ScNF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ScNF6 framework. In the ScNF6 framework, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. N+1.67- is bonded to six F1- atoms to form NF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of N–F bond distances ranging from 2.73–2.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sc3+ and one N+1.67- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one N+1.67- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sc3+ and one N+1.67- atom.