Materials Data on KBaN3 by Materials Project

Abstract

KBaN3 is Corundum-derived structured and crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with six BaN6 octahedra, edges with two equivalent BaN6 octahedra, and edges with four equivalent KN6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (3.16 Å) and four longer (3.17 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with two equivalent BaN6 octahedra, edges with two equivalent KN6 octahedra, and edges with six BaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.72 Å) and two longer (3.21 Å) K–N bond lengths. In the third K1+ site, K1+ is bonded to six N1- atoms to form KN6 octahedra that share corners with two equivalent KN6 octahedra, corners with two equivalent BaN6 octahedra, edges with three KN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of K–N bond distances ranging from 2.73–3.06 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with two equivalent KN6 octahedra, edges with two equivalent BaN6 octahedra, and edges with six KN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and two longer (2.82 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with six KN6 octahedra, edges with two equivalent KN6 octahedra, and edges with four equivalent BaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.76 Å) and two longer (2.77 Å) Ba–N bond lengths. In the third Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with two equivalent KN6 octahedra, corners with two equivalent BaN6 octahedra, edges with three BaN6 octahedra, and edges with four KN6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ba–N bond distances ranging from 2.67–2.86 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a square co-planar geometry to three K1+ and one Ba2+ atom. In the second N1- site, N1- is bonded in a square co-planar geometry to one K1+ and three Ba2+ atoms. In the third N1- site, N1- is bonded in a rectangular see-saw-like geometry to two K1+ and two Ba2+ atoms. In the fourth N1- site, N1- is bonded in a distorted see-saw-like geometry to two K1+ and two Ba2+ atoms.