DOI: 10.17188/1730388
title: Materials Data on Li3Mo15Se19 by Materials Project

description: Li3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.32 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.62–2.82 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.60 Å) and three longer (2.61 Å) Mo–Se bond lengths. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one LiSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one LiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Li1+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.33+ atoms.