Materials Data on LaZnNi2 by Materials Project

Abstract

LaNi2Zn 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 La sites. In the first La site, La is bonded in a 6-coordinate geometry to two La, twelve equivalent Ni, and six Zn atoms. Both La–La bond lengths are 3.36 Å. All La–Ni bond lengths are 3.32 Å. All La–Zn bond lengths are 3.06 Å. In the second La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. The La–La bond length is 3.36 Å. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. Ni is bonded to five La, four equivalent Ni, and three Zn atoms to form distorted NiLa5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnLa6Ni6 cuboctahedra, corners with fifteen equivalent NiLa5Zn3Ni4 cuboctahedra, edges with eight equivalent NiLa5Zn3Ni4 cuboctahedra, faces with three equivalent ZnLa6Ni6 cuboctahedra, and faces with eleven equivalent NiLa5Zn3Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.51–2.57 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six La and six equivalent Ni atoms to form ZnLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Zn3Ni4 cuboctahedra, edges with six equivalent ZnLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Zn3Ni4 cuboctahedra.