Materials Data on LaZn4Ni by Materials Project

Abstract

LaNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All La–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and twelve longer (3.41 Å) La–Zn bond lengths. Ni is bonded to three equivalent La and nine Zn atoms to form distorted NiLa3Zn9 cuboctahedra that share corners with twenty-one ZnLa3Zn6Ni3 cuboctahedra, edges with six equivalent NiLa3Zn9 cuboctahedra, faces with two equivalent NiLa3Zn9 cuboctahedra, and faces with twenty-one ZnLa3Zn6Ni3 cuboctahedra. There are six shorter (2.61 Å) and three longer (3.06 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent La, three equivalent Ni, and six equivalent Zn atoms to form ZnLa3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiLa3Zn9 cuboctahedra, corners with twelve equivalent ZnLa4Zn6Ni2 cuboctahedra, edges with six equivalent ZnLa3Zn6Ni3 cuboctahedra, faces with three equivalent NiLa3Zn9 cuboctahedra, and faces with twenty ZnLa3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the second Zn site, Zn is bonded to four equivalent La, two equivalent Ni, and six Zn atoms to form distorted ZnLa4Zn6Ni2 cuboctahedra that share corners with four equivalent NiLa3Zn9 cuboctahedra, corners with twenty ZnLa3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnLa4Zn6Ni2 cuboctahedra, faces with six equivalent NiLa3Zn9 cuboctahedra, and faces with sixteen ZnLa3Zn6Ni3 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.71 Å) Zn–Zn bond lengths.