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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2ReC2 by Materials Project

Y2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Y–C bond distances ranging from 2.54–2.71 Å. In the second Y site, Y is bonded to five C atoms to form a mixture of corner and edge-sharing YC5 square pyramids. There are a spread of Y–C bond distances ranging from 2.51–2.58 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Y and one Re atom to form a mixture of corner and edge-sharing CY5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°. In the second C site, C is bonded to four Y and two equivalent Re atoms to form a mixture of corner and edge-sharing CY4Re2 octahedra. The corner-sharing octahedra tilt angles range from 11–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Re5C6 by Materials Project

Y12Re5C6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to one Re and two equivalent C atoms. The Y–Re bond length is 3.00 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent C atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Y–C bond lengths. In the third Y site, Y is bonded in a distorted L-shaped geometry to four equivalent Re and two equivalent C atoms. All Y–Re bond lengths are 3.11 Å. Both Y–C bond lengths are 2.45 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 8-coordinate geometry to six Y and two equivalent Re atoms. Both Re–Re bond lengths are 2.46 Å. In the second Re site, Re is bonded in a trigonal planar geometry to three equivalent C atoms. All Re–C bond lengths are 1.93 Å. C is bonded to five Y and one Re atom to form a mixture of distorted edge and corner-sharing CY5Re octahedra. The corner-sharing octahedra tilt angles range from 9–47°.

36 MATERIALS SCIENCE↗