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DOE OSTI · 1709364

Materials Data on Pr12(ReC3)5 by Materials Project

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Abstract

Pr12(ReC3)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 to five C+3.47- atoms to form distorted PrC5 square pyramids that share corners with three equivalent PrC5 square pyramids, edges with four equivalent PrC8 hexagonal bipyramids, and an edgeedge with one PrC5 square pyramid. There are a spread of Pr–C bond distances ranging from 2.52–2.73 Å. In the second Pr3+ site, Pr3+ is bonded to eight C+3.47- atoms to form distorted PrC8 hexagonal bipyramids that share corners with four equivalent PrC8 hexagonal bipyramids, edges with two equivalent PrC8 hexagonal bipyramids, and edges with eight equivalent PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.72–2.90 Å. In the third Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.67 Å) and two longer (2.70 Å) Pr–C bond lengths. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded to five Pr3+ and one Re+3.20+ atom to form a mixture of distorted corner and edge-sharing CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 7–41°. In the second C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four Pr3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.35 Å. In the third C+3.47- site, C+3.47- is bonded in a 7-coordinate geometry to four Pr3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Pr3+ and two equivalent Re+3.20+ atoms to form CPr4Re2 octahedra that share corners with four equivalent CPr4Re2 octahedra and edges with four equivalent CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 0–32°.

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36 MATERIALS SCIENCEC-Pr-Recrystal structurePr12(ReC3)5

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2020-05-03. Materials Data on Pr12(ReC3)5 by Materials Project. https://doi.org/10.17188/1709364

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36 MATERIALS SCIENCE↗