Materials Data on Dy3C4 by Materials Project

Abstract

Dy3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Dy–C bond distances ranging from 2.35–2.85 Å. In the second Dy3+ site, Dy3+ is bonded to seven C+2.25- atoms to form distorted DyC7 pentagonal bipyramids that share a cornercorner with one DyC6 octahedra, corners with two equivalent DyC7 pentagonal bipyramids, edges with three DyC6 octahedra, edges with two equivalent DyC7 pentagonal bipyramids, and faces with two equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Dy–C bond distances ranging from 2.50–2.76 Å. In the third Dy3+ site, Dy3+ is bonded to six C+2.25- atoms to form DyC6 octahedra that share corners with two equivalent DyC6 octahedra, corners with four equivalent DyC7 pentagonal bipyramids, and edges with four equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.61 Å) Dy–C bond lengths. In the fourth Dy3+ site, Dy3+ is bonded to six C+2.25- atoms to form DyC6 octahedra that share a cornercorner with one DyC6 octahedra and edges with four equivalent DyC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–C bond distances ranging from 2.34–2.64 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- 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 0–85°. In the second C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Dy3+ and two equivalent C+2.25- atoms. Both C–C bond lengths are 1.35 Å. In the third C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both C–Dy bond lengths are 2.35 Å. In the fifth C+2.25- site, C+2.25- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of C–Dy bond distances ranging from 2.35–2.64 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Dy3+ and one C+2.25- atom. The C–C bond length is 1.31 Å. In the seventh C+2.25- site, C+2.25- is bonded to five Dy3+ and one C+2.25- atom to form a mixture of edge and corner-sharing CDy5C octahedra. The corner-sharing octahedra tilt angles range from 4–85°.