Materials Data on ZrScMnNi3 by Materials Project

Abstract

ScZrMnNi3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Mn, and nine equivalent Ni atoms. All Sc–Zr bond lengths are 3.03 Å. All Sc–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Mn, and nine equivalent Ni atoms. All Zr–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Zr–Ni bond lengths. Mn is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent MnZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.47 Å. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.