Materials Data on BaNiN by Materials Project

Abstract

BaNiN is Potassium Silver Cyanide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four N3- atoms to form distorted corner-sharing BaN4 tetrahedra. There are a spread of Ba–N bond distances ranging from 2.77–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.02 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) Ni–N bond length. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ba2+ and two equivalent Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second N3- site, N3- is bonded to four Ba2+ and two Ni1+ atoms to form a mixture of distorted edge and corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.