Materials Data on Mg3BN3 by Materials Project
Mg3BN3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with seven equivalent MgN4 tetrahedra and edges with three equivalent MgN5 trigonal bipyramids. There are one shorter (2.06 Å) and three longer (2.15 Å) Mg–N bond lengths. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form distorted MgN5 trigonal bipyramids that share corners with six equivalent MgN5 trigonal bipyramids and edges with six equivalent MgN4 tetrahedra. There are three shorter (2.06 Å) and two longer (2.69 Å) Mg–N bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Mg2+ and one B3+ atom. In the second N3- site, N3- is bonded to five Mg2+ atoms to form corner-sharing NMg5 trigonal bipyramids.