Materials Data on Pr12(OsC3)5 by Materials Project

Pr12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded to five C+1.87- atoms to form a mixture of distorted edge and corner-sharing PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.55–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Pr–C bond distances ranging from 2.71–2.95 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 1.91 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded in a 6-coordinate geometry to four Pr3+, one Os+1.60-, and one C+1.87- atom. The C–C bond length is 1.33 Å. In the second C+1.87- site, C+1.87- is bonded to four Pr3+ and two equivalent Os+1.60- atoms to form CPr4Os2 octahedra that share corners with four equivalent CPr4Os2 octahedra and edges with four equivalent CPr5Os octahedra. The corner-sharing octahedra tilt angles range from 4–39°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Pr3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Pr3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CPr5Os octahedra. The corner-sharing octahedra tilt angles range from 8–42°.