Materials Data on Yb11(Mn2C3)6 by Materials Project

Abstract

Yb(Yb5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two ytterbium molecules and one Yb5(Mn2C3)3 framework. In the Yb5(Mn2C3)3 framework, there are two inequivalent Yb+2.91+ sites. In the first Yb+2.91+ site, Yb+2.91+ is bonded to six equivalent C+3.11- atoms to form distorted YbC6 pentagonal pyramids that share corners with six equivalent YbC6 pentagonal pyramids and edges with six equivalent YbC8 hexagonal bipyramids. There are three shorter (2.58 Å) and three longer (2.66 Å) Yb–C bond lengths. In the second Yb+2.91+ site, Yb+2.91+ is bonded to eight C+3.11- atoms to form distorted YbC8 hexagonal bipyramids that share edges with two equivalent YbC8 hexagonal bipyramids, edges with four equivalent YbC6 pentagonal pyramids, and faces with four equivalent YbC8 hexagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.63 Å) Yb–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.82 Å) and one longer (2.06 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Yb+2.91+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.36 Å. In the second C+3.11- site, C+3.11- is bonded to four Yb+2.91+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CYb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–71°.