Materials Data on Tb10Mn13C18 by Materials Project

Abstract

Mn(Tb5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Tb5(Mn2C3)3 framework. In the Tb5(Mn2C3)3 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight C+3.11- atoms to form distorted TbC8 hexagonal bipyramids that share edges with two equivalent TbC8 hexagonal bipyramids, edges with four equivalent TbC6 pentagonal pyramids, and faces with four equivalent TbC8 hexagonal bipyramids. There are four shorter (2.49 Å) and four longer (2.62 Å) Tb–C bond lengths. In the second Tb3+ site, Tb3+ is bonded to six equivalent C+3.11- atoms to form distorted TbC6 pentagonal pyramids that share corners with six equivalent TbC6 pentagonal pyramids and edges with six equivalent TbC8 hexagonal bipyramids. There are three shorter (2.57 Å) and three longer (2.66 Å) Tb–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.08 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 to four Tb3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Tb3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.