Materials Data on Pr5B2C5 by Materials Project

Abstract

Pr5B2C5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C3- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three equivalent PrC5 square pyramids, edges with two equivalent PrC6 octahedra, and edges with six equivalent PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Pr–C bond distances ranging from 2.56–2.92 Å. In the second Pr3+ site, Pr3+ is bonded to six C3- atoms to form PrC6 octahedra that share corners with two equivalent PrC6 octahedra, corners with eight equivalent PrC5 square pyramids, and edges with eight equivalent PrC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pr–C bond distances ranging from 2.65–2.90 Å. B is bonded in a linear geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Pr3+ and one B atom. In the second C3- site, C3- is bonded to six Pr3+ atoms to form corner-sharing CPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.