Materials Data on Dy4C5 by Materials Project

Abstract

Dy4C5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to nine C+2.40- atoms. There are a spread of Dy–C bond distances ranging from 2.45–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to five C+2.40- atoms to form DyC5 trigonal bipyramids that share corners with two equivalent CDy5C octahedra, corners with four equivalent DyC5 trigonal bipyramids, and edges with two equivalent DyC5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Dy–C bond distances ranging from 2.41–2.67 Å. There are three inequivalent C+2.40- sites. In the first C+2.40- site, C+2.40- is bonded to six Dy3+ atoms to form CDy6 octahedra that share corners with four equivalent CDy5C octahedra and edges with six CDy6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second C+2.40- site, C+2.40- is bonded to five Dy3+ and one C+2.40- atom to form CDy5C octahedra that share corners with six CDy6 octahedra, corners with two equivalent DyC5 trigonal bipyramids, and edges with six CDy6 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. The C–C bond length is 1.33 Å. In the third C+2.40- site, C+2.40- is bonded in a 5-coordinate geometry to six Dy3+ and one C+2.40- atom.