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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2ReC2 by Materials Project

Nd2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Nd–C bond distances ranging from 2.64–2.90 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.59–2.70 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.93–2.05 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Nd+2.50+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 5–43°. In the second C4- site, C4- is bonded to four Nd+2.50+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CNd4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12(ReC3)5 by Materials Project

Nd12(ReC3)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 to five C+3.47- atoms to form distorted NdC5 square pyramids that share corners with three equivalent NdC5 square pyramids, edges with four equivalent NdC8 hexagonal bipyramids, and an edgeedge with one NdC5 square pyramid. There are a spread of Nd–C bond distances ranging from 2.49–2.70 Å. In the second Nd3+ site, Nd3+ is bonded to eight C+3.47- atoms to form distorted NdC8 hexagonal bipyramids that share corners with four equivalent NdC8 hexagonal bipyramids, edges with two equivalent NdC8 hexagonal bipyramids, and edges with eight equivalent NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.69–2.87 Å. In the third Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Nd–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 Nd3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CNd5Re 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 Nd3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the third C+3.47- site, C+3.47- is bonded in a 5-coordinate geometry to four Nd3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to four Nd3+ and two equivalent Re+3.20+ atoms to form CNd4Re2 octahedra that share corners with four equivalent CNd4Re2 octahedra and edges with four equivalent CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 1–31°.

36 MATERIALS SCIENCE↗