DOE OSTI2020
Mg2VN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.22–2.31 Å. In the second 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 2.23–2.31 Å. In the third 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 2.11–2.26 Å. In the fourth 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 2.12–2.25 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of V–N bond distances ranging from 1.82–2.02 Å. In the second V2+ site, V2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of V–N bond distances ranging from 1.83–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing NMg5V octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the second N3- site, N3- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing NMg5V octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the third N3- site, N3- is bonded to four Mg2+ and two V2+ atoms to form a mixture of edge and corner-sharing NMg4V2 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. In the fourth N3- site, N3- is bonded to four Mg2+ and two V2+ atoms to form a mixture of edge and corner-sharing NMg4V2 octahedra. The corner-sharing octahedra tilt angles range from 7–17°.