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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on YU(CuSi)4 by Materials Project

UY(CuSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U6+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.04 Å. 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+1.75+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent USi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with two equivalent USi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.40 Å) Cu–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U6+, four equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.32 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cu+1.75+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗