Materials Data on Mn3SiNi by Materials Project

Abstract

Mn3NiSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are four shorter (2.53 Å) and two longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are three shorter (2.53 Å) and one longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. There are two shorter (2.53 Å) and one longer (2.56 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ni, and three equivalent Si atoms. Both Mn–Mn bond lengths are 2.53 Å. There are a spread of Mn–Ni bond distances ranging from 2.46–2.57 Å. There are a spread of Mn–Si bond distances ranging from 2.45–2.58 Å. Ni is bonded to nine Mn and three equivalent Si atoms to form NiMn9Si3 cuboctahedra that share corners with six equivalent NiMn9Si3 cuboctahedra, corners with nine equivalent SiMn9Ni3 cuboctahedra, faces with four equivalent SiMn9Ni3 cuboctahedra, and faces with six equivalent NiMn9Si3 cuboctahedra. All Ni–Si bond lengths are 2.27 Å. Si is bonded to nine Mn and three equivalent Ni atoms to form SiMn9Ni3 cuboctahedra that share corners with six equivalent SiMn9Ni3 cuboctahedra, corners with nine equivalent NiMn9Si3 cuboctahedra, faces with four equivalent NiMn9Si3 cuboctahedra, and faces with six equivalent SiMn9Ni3 cuboctahedra.