Materials Data on Mo15N16 by Materials Project

Abstract

Mo15N16 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are fifteen inequivalent Mo+3.20+ sites. In the first Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.20 Å. In the second Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.21 Å. In the third Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.16–2.21 Å. In the fourth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.19 Å. In the fifth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Mo–N bond distances ranging from 2.11–2.22 Å. In the sixth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Mo–N bond distances ranging from 2.09–2.29 Å. In the seventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.22 Å. In the eighth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.08–2.28 Å. In the ninth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.11–2.23 Å. In the tenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Mo–N bond distances ranging from 2.16–2.24 Å. In the eleventh Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.21 Å. In the twelfth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Mo–N bond distances ranging from 2.13–2.22 Å. In the thirteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Mo–N bond distances ranging from 2.15–2.23 Å. In the fourteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.22 Å. In the fifteenth Mo+3.20+ site, Mo+3.20+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing MoN6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–N bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with five NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with seven NMo6 pentagonal pyramids. In the second N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with four NMo5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and an edgeedge with one NMo5 trigonal bipyramid. In the sixth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the ninth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the tenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with five NMo6 pentagonal pyramids, a cornercorner with one NMo5 trigonal bipyramid, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids. In the eleventh N3- site, N3- is bonded to five Mo+3.20+ atoms to form distorted NMo5 trigonal bipyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with two NMo5 trigonal bipyramids, and edges with eight NMo6 pentagonal pyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Mo+3.20+ atoms. In the thirteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fourteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with three equivalent NMo6 pentagonal pyramids, corners with three equivalent NMo5 trigonal bipyramids, edges with eight NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, edges with seven NMo6 pentagonal pyramids, and edges with two NMo5 trigonal bipyramids. In the sixteenth N3- site, N3- is bonded to six Mo+3.20+ atoms to form distorted NMo6 pentagonal pyramids that share corners with four NMo6 pentagonal pyramids, corners with two equivalent NMo5 trigonal bipyramids, edges with seven NMo6 pentagonal pyramids, and edges with three NMo5 trigonal bipyramids.