Materials Data on In3Mo15Se19 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1733181· OSTI ID:1733181

In3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 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 2.53–2.72 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 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 2.57–2.73 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one InSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the fourth Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the fifth Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. In the sixth Mo+2.07+ site, Mo+2.07+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one InSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the seventh Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. All Mo–Se bond lengths are 2.60 Å. In the eighth Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Mo–Se bond lengths. In the ninth Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.67 Å. There are two inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 3.06–3.30 Å. In the second In+2.33+ site, In+2.33+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.76–3.07 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.07+ and one In+2.33+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.07+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.07+ and one In+2.33+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.07+ and one In+2.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.07+ and one In+2.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.07+ and one In+2.33+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.07+ and two In+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.07+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.07+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.07+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.07+ and one In+2.33+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1733181
• Report Number(s): mp-1228853
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Mo-Se
In3Mo15Se19
crystal structure