Materials Data on Co(IN2)3 by Materials Project

Abstract

Co(N2I)3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent IN6 octahedra and faces with eight equivalent IN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.91 Å. N is bonded in a distorted linear geometry to one Co3+ and five I1- atoms. There are one shorter (2.08 Å) and four longer (2.82 Å) N–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six equivalent N atoms to form IN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent IN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent IN6 octahedra.