Materials Data on Pr3(TaN3)2 by Materials Project

Abstract

Pr3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Pr–N bond distances ranging from 2.43–2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Pr–N bond lengths are 2.65 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.96 Å) and four longer (2.06 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NPr4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ta+4.50+ atom.