Materials Data on ScC3(N3F2)3 by Materials Project

Abstract

ScF6ScC6(N3F)6 is alpha Po structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ScC6(N3F)6 clusters and four ScF6 clusters. In each ScC6(N3F)6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.05 Å. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one C4+ and one F1- atom. The N–F bond length is 1.70 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. F1- is bonded in a distorted linear geometry to one Sc3+ and one N1- atom. In each ScF6 cluster, Sc3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Sc–F bond lengths are 2.07 Å. F1- is bonded in a distorted single-bond geometry to one Sc3+ atom.