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DOE OSTI2020

Materials Data on Mg2TiN2 by Materials Project

Mg2TiN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.21–2.34 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.11–2.24 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Ti–N bond distances ranging from 1.91–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NMg4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(TiN)2 by Materials Project

Mg(TiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(TiN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.08 Å. Ti2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.90 Å. N3- is bonded to two equivalent Mg2+ and two equivalent Ti2+ atoms to form corner-sharing NMg2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTiN2 by Materials Project

TiMgN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five N3- atoms to form MgN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent MgN5 trigonal bipyramids, and edges with four equivalent TiN5 trigonal bipyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.16 Å. Ti4+ is bonded to five N3- atoms to form TiN5 trigonal bipyramids that share corners with four equivalent MgN5 trigonal bipyramids, corners with four equivalent TiN5 trigonal bipyramids, edges with two equivalent TiN5 trigonal bipyramids, and edges with four equivalent MgN5 trigonal bipyramids. There are a spread of Ti–N bond distances ranging from 1.93–2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and three equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg2Ti3 trigonal bipyramids. In the second N3- site, N3- is bonded to three equivalent Mg2+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NMg3Ti2 trigonal bipyramids.

36 MATERIALS SCIENCE↗