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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UCuSi2Ni by Materials Project

UNiCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.03 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Cu2+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent NiSi4 tetrahedra. All Cu–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, two equivalent Ni2+, two equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCu2(SiNi4)2 by Materials Project

UCu2(Ni4Si)2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to twelve Ni, four equivalent Cu, and four equivalent Si atoms. There are four shorter (2.82 Å) and eight longer (3.03 Å) U–Ni bond lengths. All U–Cu bond lengths are 3.10 Å. All U–Si bond lengths are 3.15 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent U, six Ni, two equivalent Cu, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.65 Å. Both Ni–Cu bond lengths are 2.42 Å. Both Ni–Si bond lengths are 2.35 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to one U, five Ni, two equivalent Cu, and two equivalent Si atoms. The Ni–Ni bond length is 2.51 Å. Both Ni–Cu bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.44 Å. Cu is bonded to two equivalent U, eight Ni, and two equivalent Cu atoms to form CuU2Cu2Ni8 cuboctahedra that share corners with four equivalent SiU2Si2Ni8 cuboctahedra, corners with six equivalent CuU2Cu2Ni8 cuboctahedra, edges with four equivalent SiU2Si2Ni8 cuboctahedra, faces with two equivalent CuU2Cu2Ni8 cuboctahedra, and faces with four equivalent SiU2Si2Ni8 cuboctahedra. Both Cu–Cu bond lengths are 2.43 Å. Si is bonded to two equivalent U, eight Ni, and two equivalent Si atoms to form distorted SiU2Si2Ni8 cuboctahedra that share corners with four equivalent CuU2Cu2Ni8 cuboctahedra, corners with six equivalent SiU2Si2Ni8 cuboctahedra, edges with four equivalent CuU2Cu2Ni8 cuboctahedra, faces with two equivalent SiU2Si2Ni8 cuboctahedra, and faces with four equivalent CuU2Cu2Ni8 cuboctahedra. Both Si–Si bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Cu3Si4Ni by Materials Project

U2NiCu3Si4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U5+ is bonded in a distorted body-centered cubic geometry to eight Si4- atoms. There are four shorter (3.02 Å) and four longer (3.03 Å) U–Si bond lengths. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with four equivalent NiSi4 tetrahedra and edges with four equivalent CuSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.40 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent CuSi4 tetrahedra and edges with four equivalent NiSi4 tetrahedra. All Cu–Si bond lengths are 2.34 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, two equivalent Ni2+, two equivalent Cu+1.33+, and one Si4- atom. The Si–Si bond length is 2.34 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, four equivalent Cu+1.33+, and one Si4- atom.

36 MATERIALS SCIENCE↗