Materials Data on Na3Mo2N5 by Materials Project

Na3Mo2N5 is Chalcostibite-like structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.54–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Na–N bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.75–1.97 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.76–1.94 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Na1+ and one Mo6+ atom to form distorted NNa4Mo trigonal bipyramids that share corners with two equivalent NNa4Mo trigonal bipyramids, corners with three equivalent NNa2Mo2 trigonal pyramids, and an edgeedge with one NNa4Mo trigonal bipyramid. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent Mo6+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Mo6+ atoms. In the fifth N3- site, N3- is bonded to two Na1+ and two Mo6+ atoms to form distorted NNa2Mo2 trigonal pyramids that share corners with three equivalent NNa4Mo trigonal bipyramids and a cornercorner with one NNa2Mo2 trigonal pyramid.