Materials Data on Dy12(ReC3)5 by Materials Project

Abstract

Dy12(ReC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to five C+3.47- atoms to form distorted DyC5 square pyramids that share corners with three equivalent DyC5 square pyramids, edges with four equivalent DyC8 hexagonal bipyramids, and an edgeedge with one DyC5 square pyramid. There are a spread of Dy–C bond distances ranging from 2.34–2.57 Å. In the second Dy3+ site, Dy3+ is bonded to eight C+3.47- atoms to form distorted DyC8 hexagonal bipyramids that share corners with four equivalent DyC8 hexagonal bipyramids, edges with two equivalent DyC8 hexagonal bipyramids, and edges with eight equivalent DyC5 square pyramids. There are a spread of Dy–C bond distances ranging from 2.58–2.79 Å. In the third Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Dy–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted T-shaped geometry to three C+3.47- atoms. There are one shorter (1.95 Å) and two longer (2.06 Å) Re–C bond lengths. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Dy3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 5–44°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Dy3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Dy3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Dy3+ and two equivalent Re+3.20+ atoms to form CDy4Re2 octahedra that share corners with four equivalent CDy4Re2 octahedra and edges with four equivalent CDy5Re octahedra. The corner-sharing octahedra tilt angles range from 5–26°.