Materials Data on Mg2CuN2 by Materials Project
Mg2CuN2 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 four N3- atoms to form a mixture of corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.08–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.07–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.10–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.26 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.84–2.09 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cu–N bond distances ranging from 1.84–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Cu2+ atom to form NMg5Cu octahedra that share corners with two equivalent NMg5Cu octahedra, corners with three NMg3Cu2 trigonal bipyramids, edges with three equivalent NMg5Cu octahedra, and edges with three NMg3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the second N3- site, N3- is bonded to five Mg2+ and one Cu2+ atom to form NMg5Cu octahedra that share corners with two equivalent NMg5Cu octahedra, corners with three NMg3Cu2 trigonal bipyramids, edges with three equivalent NMg5Cu octahedra, and edges with three NMg3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the third N3- site, N3- is bonded to three Mg2+ and two Cu2+ atoms to form distorted NMg3Cu2 trigonal bipyramids that share corners with three NMg5Cu octahedra, corners with two equivalent NMg3Cu2 trigonal bipyramids, edges with three NMg5Cu octahedra, and an edgeedge with one NMg3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. In the fourth N3- site, N3- is bonded to three Mg2+ and two Cu2+ atoms to form distorted NMg3Cu2 trigonal bipyramids that share corners with three NMg5Cu octahedra, corners with two equivalent NMg3Cu2 trigonal bipyramids, edges with three NMg5Cu octahedra, and an edgeedge with one NMg3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–74°.