Materials Data on Pr12(MnC3)5 by Materials Project
Pr12(MnC3)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+3.07- atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Pr–C bond lengths. In the second Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.07- atoms. There are a spread of Pr–C bond distances ranging from 2.55–2.87 Å. In the third Pr3+ site, Pr3+ is bonded to eight C+3.07- atoms to form a mixture of distorted edge and corner-sharing PrC8 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.69–2.90 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three C+3.07- atoms. There is one shorter (1.80 Å) and two longer (1.90 Å) Mn–C bond length. In the second Mn2+ site, Mn2+ is bonded in a trigonal planar geometry to three equivalent C+3.07- atoms. All Mn–C bond lengths are 1.79 Å. There are four inequivalent C+3.07- sites. In the first C+3.07- site, C+3.07- is bonded in a 4-coordinate geometry to four Pr3+, one Mn2+, and one C+3.07- atom. The C–C bond length is 1.35 Å. In the second C+3.07- site, C+3.07- is bonded to four Pr3+ and two equivalent Mn2+ atoms to form distorted CPr4Mn2 octahedra that share corners with four equivalent CPr4Mn2 octahedra and edges with four equivalent CPr5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–39°. In the third C+3.07- site, C+3.07- is bonded in a 7-coordinate geometry to six Pr3+ and one C+3.07- atom. In the fourth C+3.07- site, C+3.07- is bonded to five Pr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing CPr5Mn octahedra. The corner-sharing octahedra tilt angles range from 11–37°.