Materials Data on U2Cu3NiGe4 by Materials Project

Abstract

U2NiCu3Ge4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Ni, six Cu, and eight Ge atoms. Both U–Ni bond lengths are 3.25 Å. There are two shorter (3.25 Å) and four longer (3.29 Å) U–Cu bond lengths. There are four shorter (3.12 Å) and four longer (3.13 Å) U–Ge bond lengths. Ni is bonded to four equivalent U and four equivalent Ge atoms to form distorted NiU4Ge4 tetrahedra that share corners with twelve CuU4Ge4 tetrahedra, edges with two equivalent CuU4Ge4 tetrahedra, edges with four equivalent NiU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Ni–Ge bond lengths are 2.40 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with four equivalent CuU4Ge4 tetrahedra, corners with eight equivalent NiU4Ge4 tetrahedra, edges with six CuU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. In the second Cu site, Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with twelve CuU4Ge4 tetrahedra, edges with six CuU4Ge4 tetrahedra, and faces with four equivalent NiU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.40 Å. In the third Cu site, Cu is bonded to four equivalent U and four equivalent Ge atoms to form distorted CuU4Ge4 tetrahedra that share corners with four equivalent NiU4Ge4 tetrahedra, corners with eight equivalent CuU4Ge4 tetrahedra, edges with two equivalent NiU4Ge4 tetrahedra, edges with four equivalent CuU4Ge4 tetrahedra, and faces with four equivalent CuU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.44 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Ni, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U, four Cu, and one Ge atom.