Materials Data on NpGa5Fe by Materials Project

Abstract

NpFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form distorted NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (3.06 Å) Np–Ga bond lengths. Fe is bonded in a distorted body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.52 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.06 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. There are two shorter (2.98 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. There are one shorter (2.56 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Np, two equivalent Fe, and seven Ga atoms. Both Ga–Ga bond lengths are 2.98 Å. In the fifth Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.