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Title: Materials Data on In3Mo15Se19 by Materials Project

Abstract

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 thatmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1228853
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; In3Mo15Se19; In-Mo-Se
OSTI Identifier:
1733181
DOI:
https://doi.org/10.17188/1733181

Citation Formats

The Materials Project. Materials Data on In3Mo15Se19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1733181.
The Materials Project. Materials Data on In3Mo15Se19 by Materials Project. United States. doi:https://doi.org/10.17188/1733181
The Materials Project. 2020. "Materials Data on In3Mo15Se19 by Materials Project". United States. doi:https://doi.org/10.17188/1733181. https://www.osti.gov/servlets/purl/1733181. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1733181,
title = {Materials Data on In3Mo15Se19 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1733181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}