Materials Data on K3SmN6 by Materials Project

Abstract

K3SmN6 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are four shorter (2.76 Å) and two longer (3.35 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six N1- atoms to form distorted KN6 octahedra that share corners with two equivalent SmN6 octahedra, edges with two equivalent SmN6 octahedra, and edges with three equivalent KN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. Sm3+ is bonded to six N1- atoms to form SmN6 octahedra that share corners with four equivalent KN6 octahedra and edges with four equivalent KN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.35 Å) and two longer (2.38 Å) Sm–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Sm3+ atom. In the second N1- site, N1- is bonded in a distorted see-saw-like geometry to three K1+ and one Sm3+ atom.