DOI: 10.17188/1730552
title: Materials Data on U3(Ga2Cu)4 by Materials Project

description: U3(CuGa2)4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.28 Å) and two longer (3.40 Å) U–Cu bond lengths. There are a spread of U–Ga bond distances ranging from 3.14–3.38 Å. In the second U site, U is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Ga atoms. All U–Cu bond lengths are 3.33 Å. There are eight shorter (3.14 Å) and four longer (3.35 Å) U–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent U and four equivalent Ga atoms to form distorted CuU4Ga4 tetrahedra that share corners with four equivalent GaU4Ga4Cu4 cuboctahedra, corners with eight equivalent CuU4Ga8 cuboctahedra, edges with two equivalent GaU4Ga4Cu4 cuboctahedra, edges with four equivalent CuU4Ga4 tetrahedra, and faces with four equivalent CuU4Ga4 tetrahedra. All Cu–Ga bond lengths are 2.43 Å. In the second Cu site, Cu is bonded to four U and eight Ga atoms to form distorted CuU4Ga8 cuboctahedra that share corners with two equivalent GaU4Ga4Cu4 cuboctahedra, corners with eight equivalent CuU4Ga8 cuboctahedra, corners with six CuU4Ga4 tetrahedra, an edgeedge with one GaU4Ga4Cu4 cuboctahedra, an edgeedge with one CuU4Ga4 tetrahedra, faces with four equivalent CuU4Ga8 cuboctahedra, and faces with four equivalent GaU4Ga4Cu4 cuboctahedra. There are a spread of Cu–Ga bond distances ranging from 2.49–2.89 Å. In the third Cu site, Cu is bonded to four equivalent U and four equivalent Ga atoms to form distorted CuU4Ga4 tetrahedra that share corners with four equivalent CuU4Ga8 cuboctahedra, corners with eight equivalent GaU4Ga4Cu4 cuboctahedra, edges with two equivalent CuU4Ga8 cuboctahedra, edges with four equivalent CuU4Ga4 tetrahedra, and faces with four equivalent CuU4Ga4 tetrahedra. All Cu–Ga bond lengths are 2.43 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded to four U, four equivalent Cu, and four Ga atoms to form GaU4Ga4Cu4 cuboctahedra that share corners with two equivalent CuU4Ga8 cuboctahedra, corners with eight equivalent GaU4Ga4Cu4 cuboctahedra, corners with six CuU4Ga4 tetrahedra, an edgeedge with one CuU4Ga8 cuboctahedra, an edgeedge with one CuU4Ga4 tetrahedra, faces with four equivalent CuU4Ga8 cuboctahedra, and faces with four equivalent GaU4Ga4Cu4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, four Cu, and one Ga atom. The Ga–Ga bond length is 2.47 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Cu, and three Ga atoms. All Ga–U bond lengths are 3.14 Å. The Ga–Ga bond length is 2.47 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.43 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Cu, and three Ga atoms. Both Ga–Cu bond lengths are 2.53 Å. Both Ga–Ga bond lengths are 2.52 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Cu, and three Ga atoms. All Ga–U bond lengths are 3.14 Å. Both Ga–Cu bond lengths are 2.53 Å. There are one shorter (2.47 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Cu, and three Ga atoms. All Ga–U bond lengths are 3.14 Å. Both Ga–Cu bond lengths are 2.49 Å. There are one shorter (2.43 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent U, two equivalent Cu, and three Ga atoms. All Ga–U bond lengths are 3.14 Å. Both Ga–Cu bond lengths are 2.49 Å. Both Ga–Ga bond lengths are 2.50 Å.