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DOE OSTI2020

Materials Data on MnSn3 by Materials Project

MnSn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Sn atoms to form MnSn12 cuboctahedra that share corners with six equivalent MnSn12 cuboctahedra, corners with twelve equivalent SnMn4Sn8 cuboctahedra, edges with eighteen equivalent SnMn4Sn8 cuboctahedra, faces with eight equivalent MnSn12 cuboctahedra, and faces with twelve equivalent SnMn4Sn8 cuboctahedra. There are six shorter (3.22 Å) and six longer (3.28 Å) Mn–Sn bond lengths. Sn is bonded to four equivalent Mn and eight equivalent Sn atoms to form distorted SnMn4Sn8 cuboctahedra that share corners with four equivalent MnSn12 cuboctahedra, corners with fourteen equivalent SnMn4Sn8 cuboctahedra, edges with six equivalent MnSn12 cuboctahedra, edges with twelve equivalent SnMn4Sn8 cuboctahedra, faces with four equivalent MnSn12 cuboctahedra, and faces with sixteen equivalent SnMn4Sn8 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.14–3.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSn3 by Materials Project

MnSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Sn atoms to form MnSn12 cuboctahedra that share corners with four equivalent MnSn12 cuboctahedra, corners with eight equivalent SnMn4Sn8 cuboctahedra, edges with eight equivalent MnSn12 cuboctahedra, edges with sixteen equivalent SnMn4Sn8 cuboctahedra, faces with four equivalent MnSn12 cuboctahedra, and faces with fourteen SnMn4Sn8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.30 Å) Mn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Mn and eight Sn atoms to form distorted SnMn4Sn8 cuboctahedra that share corners with twelve equivalent SnMn4Sn8 cuboctahedra, edges with eight equivalent MnSn12 cuboctahedra, edges with sixteen SnMn4Sn8 cuboctahedra, faces with four equivalent MnSn12 cuboctahedra, and faces with fourteen SnMn4Sn8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.30 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Mn and eight equivalent Sn atoms to form distorted SnMn4Sn8 cuboctahedra that share corners with four equivalent SnMn4Sn8 cuboctahedra, corners with eight equivalent MnSn12 cuboctahedra, edges with twenty-four SnMn4Sn8 cuboctahedra, faces with six equivalent MnSn12 cuboctahedra, and faces with twelve SnMn4Sn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSn3(PO4)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗