Materials Data on Tb12(OsC3)5 by Materials Project

Abstract

Tb12Os5C15 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five C+1.87- atoms to form distorted TbC5 square pyramids that share a cornercorner with one CTb4OsC octahedra, corners with three equivalent TbC5 square pyramids, a cornercorner with one CTb4C trigonal bipyramid, and an edgeedge with one TbC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–C bond distances ranging from 2.40–2.56 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Tb–C bond distances ranging from 2.57–2.87 Å. In the third Tb3+ site, Tb3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.51 Å) and two longer (2.56 Å) Tb–C bond lengths. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to five Tb3+ and one Os+1.60- atom to form CTb5Os octahedra that share corners with seven CTb5Os octahedra, corners with two equivalent CTb4C trigonal bipyramids, edges with seven CTb5Os octahedra, and edges with two equivalent CTb4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–73°. In the second C+1.87- site, C+1.87- is bonded to four Tb3+, one Os+1.60-, and one C+1.87- atom to form distorted CTb4OsC octahedra that share corners with six CTb5Os octahedra, corners with two equivalent TbC5 square pyramids, corners with four equivalent CTb4C trigonal bipyramids, edges with six CTb5Os octahedra, and an edgeedge with one CTb4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–73°. The C–C bond length is 1.34 Å. In the third C+1.87- site, C+1.87- is bonded to four Tb3+ and one C+1.87- atom to form distorted CTb4C trigonal bipyramids that share corners with eight CTb5Os octahedra, corners with two equivalent TbC5 square pyramids, corners with two equivalent CTb4C trigonal bipyramids, and edges with six CTb5Os octahedra. The corner-sharing octahedra tilt angles range from 8–88°. In the fourth C+1.87- site, C+1.87- is bonded to four Tb3+ and two equivalent Os+1.60- atoms to form CTb4Os2 octahedra that share corners with four equivalent CTb4Os2 octahedra, edges with six CTb5Os octahedra, and an edgeedge with one CTb4C trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°.