Materials Data on Dy12(MnC3)5 by Materials Project

Abstract

Dy12(MnC3)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+3.07- 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 2.39–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight C+3.07- 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 2.54–2.76 Å. In the third Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+3.07- atoms. All Dy–C bond lengths are 2.53 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.07- atoms. There is one shorter (1.79 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.78 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded to five Dy3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CDy5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–43°. In the second C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Dy3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.36 Å. In the third C+3.07- site, C+3.07- is bonded in a 5-coordinate geometry to four Dy3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to four Dy3+ and two equivalent Mn2+ atoms to form CDy4Mn2 octahedra that share corners with four equivalent CDy4Mn2 octahedra and edges with four equivalent CDy5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–34°.