Materials Data on Mn2SiNi by Materials Project

Abstract

Mn2NiSi crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Si atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent MnMn4Si4Ni4 cuboctahedra, corners with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, edges with sixteen MnMn4Si4Ni4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, faces with six equivalent NiMn8Si4 cuboctahedra, and faces with eight MnMn4Si4Ni4 cuboctahedra. All Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.56 Å. All Mn–Si bond lengths are 2.51 Å. In the second Mn site, Mn is bonded to four equivalent Mn, four equivalent Ni, and four equivalent Si atoms to form MnMn4Si4Ni4 cuboctahedra that share corners with four equivalent MnMn4Si4Ni4 cuboctahedra, corners with eight equivalent SiMn8Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with sixteen MnMn4Si4Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with six equivalent SiMn8Ni4 cuboctahedra, and faces with eight MnMn4Si4Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Si bond lengths are 2.56 Å. Ni is bonded to eight Mn and four equivalent Si atoms to form NiMn8Si4 cuboctahedra that share corners with four equivalent NiMn8Si4 cuboctahedra, corners with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, and faces with ten MnMn4Si4Ni4 cuboctahedra. All Ni–Si bond lengths are 2.51 Å. Si is bonded to eight Mn and four equivalent Ni atoms to form SiMn8Ni4 cuboctahedra that share corners with four equivalent SiMn8Ni4 cuboctahedra, corners with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent MnMn4Si4Ni4 cuboctahedra, edges with eight equivalent NiMn8Si4 cuboctahedra, edges with eight equivalent SiMn8Ni4 cuboctahedra, faces with four equivalent NiMn8Si4 cuboctahedra, faces with four equivalent SiMn8Ni4 cuboctahedra, and faces with ten MnMn4Si4Ni4 cuboctahedra.