Materials Data on Ba2NF by Materials Project
Ba2NF is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ba–N bond distances ranging from 2.69–2.94 Å. There are a spread of Ba–F bond distances ranging from 2.87–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ba–N bond distances ranging from 2.68–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.87–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ba–N bond distances ranging from 2.69–2.89 Å. There are two shorter (2.88 Å) and one longer (3.13 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing BaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ba–N bond distances ranging from 2.68–2.88 Å. There are two shorter (2.88 Å) and one longer (3.15 Å) Ba–F bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with two equivalent FBa6 octahedra, corners with four equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight FBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with two equivalent FBa6 octahedra, corners with four equivalent NBa6 octahedra, edges with four equivalent NBa6 octahedra, and edges with eight FBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with two equivalent NBa6 octahedra, corners with four equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight NBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second F1- site, F1- is bonded to six Ba2+ atoms to form FBa6 octahedra that share corners with two equivalent NBa6 octahedra, corners with four equivalent FBa6 octahedra, edges with four equivalent FBa6 octahedra, and edges with eight NBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.