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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3SbN by Materials Project

SbNMg3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent N3- atoms. All Mg–Sb bond lengths are 3.10 Å. Both Mg–N bond lengths are 2.19 Å. Sb3- is bonded to twelve equivalent Mg2+ atoms to form SbMg12 cuboctahedra that share corners with twelve equivalent SbMg12 cuboctahedra, faces with six equivalent SbMg12 cuboctahedra, and faces with eight equivalent NMg6 octahedra. N3- is bonded to six equivalent Mg2+ atoms to form NMg6 octahedra that share corners with six equivalent NMg6 octahedra and faces with eight equivalent SbMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2SbN3 by Materials Project

Mg2SbN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent SbN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.18 Å. Sb5+ is bonded to four N3- atoms to form SbN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.07 Å) Sb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Sb5+ atom to form corner-sharing NMg3Sb tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Sb5+ atoms to form corner-sharing NMg2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗