Materials Data on Mo15Pb3Se19 by Materials Project
Mo15Pb3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.71 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mo–Se bond distances ranging from 2.53–2.72 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one PbSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mo–Se bond distances ranging from 2.51–2.76 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–Se bond distances ranging from 2.51–2.72 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one PbSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.62–2.79 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.83–3.56 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form distorted PbSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Pb–Se bond distances ranging from 2.88–3.14 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.13+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.13+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.13+ and one Pb2+ atom.