Materials Data on La3(VN3)2 by Materials Project
La3V2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.62 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.58–2.78 Å. V+4.50+ is bonded to five N3- atoms to form corner-sharing VN5 square pyramids. There is one shorter (1.81 Å) and four longer (1.98 Å) V–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ and two equivalent V+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NLa4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent La3+ and one V+4.50+ atom.