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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mn17C2 by Materials Project

Pr2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of Pr–Mn bond distances ranging from 3.00–3.42 Å. Both Pr–C bond lengths are 2.57 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with four equivalent CPr2Mn4 octahedra, edges with three MnPr2Mn10 cuboctahedra, edges with two equivalent CPr2Mn4 octahedra, and faces with three MnPr2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.75 Å. In the second Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.71 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. There are four shorter (2.43 Å) and two longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, faces with four MnPr2Mn10 cuboctahedra, and faces with two equivalent CPr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.67 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are one shorter (2.58 Å) and one longer (2.71 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.91 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Pr and nine Mn atoms. The Mn–Mn bond length is 2.61 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Pr and thirteen Mn atoms. The Mn–Mn bond length is 2.33 Å. C is bonded to two equivalent Pr and four Mn atoms to form CPr2Mn4 octahedra that share corners with six MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, and faces with two equivalent MnPr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗