Materials Data on Nd12(OsC3)5 by Materials Project
Nd12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.61 Å) and two longer (2.67 Å) Nd–C bond lengths. In the second Nd3+ site, Nd3+ is bonded to five C+1.87- atoms to form distorted NdC5 square pyramids that share a cornercorner with one CNd4OsC octahedra, corners with three equivalent NdC5 square pyramids, and an edgeedge with one NdC5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nd–C bond distances ranging from 2.52–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Nd–C bond distances ranging from 2.69–2.94 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a distorted trigonal planar geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.02 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 four Nd3+, one Os+1.60-, and one C+1.87- atom to form distorted CNd4OsC octahedra that share corners with six CNd4OsC octahedra, corners with two equivalent NdC5 square pyramids, and edges with six CNd5Os octahedra. The corner-sharing octahedra tilt angles range from 43–74°. The C–C bond length is 1.33 Å. In the second C+1.87- site, C+1.87- is bonded to four Nd3+ and two equivalent Os+1.60- atoms to form CNd4Os2 octahedra that share corners with four equivalent CNd4Os2 octahedra and edges with six CNd4OsC octahedra. The corner-sharing octahedra tilt angles range from 3–38°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Nd3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Nd3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CNd5Os octahedra. The corner-sharing octahedra tilt angles range from 7–74°.