Materials Data on LuGaNi2 by Materials Project

Abstract

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to one Lu, nine equivalent Ni, and three equivalent Ga atoms. The Lu–Lu bond length is 3.29 Å. There are six shorter (2.89 Å) and three longer (3.04 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.04 Å. In the fourth Lu site, Lu is bonded in a 6-coordinate geometry to two Lu, twelve equivalent Ni, and six Ga atoms. All Lu–Ni bond lengths are 3.23 Å. All Lu–Ga bond lengths are 2.96 Å. Ni is bonded to five Lu, four equivalent Ni, and three Ga atoms to form distorted NiLu5Ga3Ni4 cuboctahedra that share corners with two equivalent GaLu6Ni6 cuboctahedra, corners with fifteen equivalent NiLu5Ga3Ni4 cuboctahedra, edges with eight equivalent NiLu5Ga3Ni4 cuboctahedra, faces with three equivalent GaLu6Ni6 cuboctahedra, and faces with eleven equivalent NiLu5Ga3Ni4 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.59 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.45–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Ni atoms. In the third Ga site, Ga is bonded to six Lu and six equivalent Ni atoms to form GaLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ga3Ni4 cuboctahedra, edges with six equivalent GaLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ga3Ni4 cuboctahedra.