Materials Data on Dy5B2C5 by Materials Project

Abstract

Dy5B2C5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six C3- atoms to form DyC6 octahedra that share corners with two equivalent DyC6 octahedra, corners with eight equivalent DyC5 square pyramids, and edges with eight equivalent DyC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–C bond distances ranging from 2.54–2.84 Å. In the second Dy3+ site, Dy3+ is bonded to five C3- atoms to form distorted DyC5 square pyramids that share corners with two equivalent DyC6 octahedra, corners with three equivalent DyC5 square pyramids, edges with two equivalent DyC6 octahedra, and edges with six equivalent DyC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Dy–C bond distances ranging from 2.42–2.72 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 to five Dy3+ and one B atom to form a mixture of distorted edge and corner-sharing CDy5B octahedra. The corner-sharing octahedra tilt angles range from 5–87°. In the second C3- site, C3- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedra tilt angles range from 0–87°.