Materials Data on Mn3SiIr by Materials Project
Mn3IrSi is beta-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Mn–Mn bond lengths. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Mn–Mn bond lengths. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to six Mn, three equivalent Ir, and three equivalent Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. There are one shorter (2.65 Å) and two longer (2.73 Å) Mn–Ir bond lengths. There are a spread of Mn–Si bond distances ranging from 2.59–2.77 Å. Ir is bonded to nine Mn and three equivalent Si atoms to form IrMn9Si3 cuboctahedra that share corners with six equivalent IrMn9Si3 cuboctahedra, corners with nine equivalent SiMn9Ir3 cuboctahedra, faces with four equivalent SiMn9Ir3 cuboctahedra, and faces with six equivalent IrMn9Si3 cuboctahedra. All Ir–Si bond lengths are 2.42 Å. Si is bonded to nine Mn and three equivalent Ir atoms to form distorted SiMn9Ir3 cuboctahedra that share corners with six equivalent SiMn9Ir3 cuboctahedra, corners with nine equivalent IrMn9Si3 cuboctahedra, faces with four equivalent IrMn9Si3 cuboctahedra, and faces with six equivalent SiMn9Ir3 cuboctahedra.