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Title: Materials Data on In2Mo15Se19 by Materials Project

Abstract

In2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.62 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In2+ is bonded to four Se2- atoms to form distorted InSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids. There are three shorter (3.20 Å) and one longer (3.48 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bondedmore » in a 10-coordinate geometry to three equivalent Mo+2.27+ and one In2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one In2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199774
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; In2Mo15Se19; In-Mo-Se
OSTI Identifier:
1689037
DOI:
https://doi.org/10.17188/1689037

Citation Formats

The Materials Project. Materials Data on In2Mo15Se19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689037.
The Materials Project. Materials Data on In2Mo15Se19 by Materials Project. United States. doi:https://doi.org/10.17188/1689037
The Materials Project. 2020. "Materials Data on In2Mo15Se19 by Materials Project". United States. doi:https://doi.org/10.17188/1689037. https://www.osti.gov/servlets/purl/1689037. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1689037,
title = {Materials Data on In2Mo15Se19 by Materials Project},
author = {The Materials Project},
abstractNote = {In2Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.62 Å) Mo–Se bond lengths. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.65 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent InSe4 trigonal pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In2+ is bonded to four Se2- atoms to form distorted InSe4 trigonal pyramids that share corners with twelve MoSe5 square pyramids. There are three shorter (3.20 Å) and one longer (3.48 Å) In–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to three equivalent Mo+2.27+ and one In2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.27+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one In2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.},
doi = {10.17188/1689037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}