Materials Data on NaPr2Se3 by Materials Project

Abstract

NaPr2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent PrSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Se bond lengths are 3.02 Å. Pr is bonded to six Se atoms to form PrSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent PrSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pr–Se bond distances ranging from 3.00–3.05 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Pr atoms to form a mixture of edge and corner-sharing SeNa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Pr atoms to form a mixture of edge and corner-sharing SeNa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.