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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Fe2Si2C by Materials Project

Y2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Y–Si bond distances ranging from 3.00–3.05 Å. Both Y–C bond lengths are 2.58 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.29 Å) and one longer (2.32 Å) Fe–Si bond lengths. The Fe–C bond length is 1.79 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Y3+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.74 Å. C4- is bonded to four equivalent Y3+ and two equivalent Fe3+ atoms to form distorted edge-sharing CY4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFe2SiC by Materials Project

YFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Y–Si bond lengths. All Y–C bond lengths are 2.57 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.36 Å) and one longer (2.37 Å) Fe–Si bond lengths. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Y3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Y3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CY4Fe2 octahedra. The corner-sharing octahedral tilt angles are 23°.

36 MATERIALS SCIENCE↗