Materials Data on MnIn3 by Materials Project

Abstract

MnIn3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve In atoms to form MnIn12 cuboctahedra that share corners with four equivalent MnIn12 cuboctahedra, corners with eight equivalent InMn4In8 cuboctahedra, edges with eight equivalent MnIn12 cuboctahedra, edges with sixteen equivalent InMn4In8 cuboctahedra, faces with four equivalent MnIn12 cuboctahedra, and faces with fourteen InMn4In8 cuboctahedra. There are four shorter (3.07 Å) and eight longer (3.21 Å) Mn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Mn and eight In atoms to form InMn4In8 cuboctahedra that share corners with twelve equivalent InMn4In8 cuboctahedra, edges with eight equivalent MnIn12 cuboctahedra, edges with sixteen InMn4In8 cuboctahedra, faces with four equivalent MnIn12 cuboctahedra, and faces with fourteen InMn4In8 cuboctahedra. There are four shorter (3.07 Å) and four longer (3.21 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Mn and eight equivalent In atoms to form distorted InMn4In8 cuboctahedra that share corners with four equivalent InMn4In8 cuboctahedra, corners with eight equivalent MnIn12 cuboctahedra, edges with twenty-four InMn4In8 cuboctahedra, faces with six equivalent MnIn12 cuboctahedra, and faces with twelve InMn4In8 cuboctahedra.