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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSiN2 by Materials Project

MgSiN2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. All Mg–N bond lengths are 2.11 Å. Si4+ is bonded to four equivalent N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. All Si–N bond lengths are 1.76 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiN2 by Materials Project

MgSiN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with four equivalent MgN4 tetrahedra and corners with eight equivalent SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.08–2.14 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent SiN4 tetrahedra and corners with eight equivalent MgN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing NMg2Si2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing NMg2Si2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSiN2 by Materials Project

MgSiN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent SiN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent SiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Mg–N bond lengths are 2.17 Å. Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent MgN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent SiN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Si–N bond lengths are 1.94 Å. N3- is bonded to three equivalent Mg2+ and three equivalent Si4+ atoms to form a mixture of corner and edge-sharing NMg3Si3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗