Materials Data on Sn3Mo15Se19 by Materials Project
Mo15Sn3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.75 Å. In the seventh Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.61 Å. In the eighth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the ninth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.69 Å. There are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–3.21 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six Se2- atoms to form distorted SnSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Sn–Se bond distances ranging from 2.77–3.01 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom.