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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(CrN)2 by Materials Project

Mg(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(CrN)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 2.24 Å. Cr2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.85 Å. N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2CrN2 by Materials Project

Mg2CrN2 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 2.23–2.33 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 2.12–2.24 Å. Cr2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.80–1.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing NMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–29°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing NMg4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 5–29°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2CrN3 by Materials Project

Mg2CrN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form distorted MgN4 tetrahedra that share corners with five equivalent CrN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.14 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one Cr5+ atom to form distorted corner-sharing NMg3Cr tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent Cr5+ atoms to form corner-sharing NMg2Cr2 tetrahedra.

36 MATERIALS SCIENCE↗