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DOE OSTI2020

Materials Data on Y(CuSi)2 by Materials Project

Y(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.05 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YCuSi by Materials Project

YCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Si4- atoms to form a mixture of edge, face, and corner-sharing YSi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Y–Si bond lengths are 3.04 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Y3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YCuSi by Materials Project

YCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing YSi6 pentagonal pyramids. All Y–Si bond lengths are 3.07 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Y3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y3(CuSi)4 by Materials Project

Y3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Si4- atoms to form edge-sharing YSi6 octahedra. There are four shorter (2.92 Å) and two longer (2.95 Å) Y–Si bond lengths. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Y–Si bond lengths. Cu+1.75+ is bonded in a 4-coordinate geometry to one Cu+1.75+ and four Si4- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–Si bond distances ranging from 2.44–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three Y3+ and six equivalent Cu+1.75+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six Y3+, two equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗