Materials Data on Na2MoC3SeN3 by Materials Project

Abstract

Na2MoC3N3Se crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form distorted NaN6 octahedra that share corners with two equivalent NaSeN5 octahedra and edges with seven NaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.39–2.96 Å. In the second Na1+ site, Na1+ is bonded to five N3- and one Se2- atom to form a mixture of distorted edge and corner-sharing NaSeN5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–N bond distances ranging from 2.41–2.78 Å. The Na–Se bond length is 2.97 Å. Mo5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Mo–Se bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Na1+ and one C+1.33+ atom to form a mixture of distorted edge and corner-sharing NNa3C trigonal pyramids. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one C+1.33+ atom. Se2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Mo5+ atoms.