Materials Data on LaMnNi4 by Materials Project

Abstract

LaNi4Mn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Mn and fifteen Ni atoms. All La–Mn bond lengths are 2.93 Å. There are three shorter (2.93 Å) and twelve longer (3.23 Å) La–Ni bond lengths. Mn is bonded to three equivalent La and nine Ni atoms to form distorted MnLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Mn3Ni6 cuboctahedra, edges with six equivalent MnLa3Ni9 cuboctahedra, faces with two equivalent MnLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Mn3Ni6 cuboctahedra. There are six shorter (2.49 Å) and three longer (2.93 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, three equivalent Mn, and six equivalent Ni atoms to form NiLa3Mn3Ni6 cuboctahedra that share corners with nine equivalent MnLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Mn2Ni6 cuboctahedra, edges with six equivalent NiLa3Mn3Ni6 cuboctahedra, faces with three equivalent MnLa3Ni9 cuboctahedra, and faces with twenty NiLa3Mn3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Mn, and six Ni atoms to form distorted NiLa4Mn2Ni6 cuboctahedra that share corners with four equivalent MnLa3Ni9 cuboctahedra, corners with twenty NiLa3Mn3Ni6 cuboctahedra, edges with ten equivalent NiLa4Mn2Ni6 cuboctahedra, faces with six equivalent MnLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Mn3Ni6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Ni–Ni bond lengths.