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Title: Materials Data on Mo15Se19 by Materials Project

Abstract

Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in amore » 4-coordinate geometry to four Mo+2.53+ atoms.« less

Publication Date:
Other Number(s):
mp-568488
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mo15Se19; Mo-Se
OSTI Identifier:
1274460
DOI:
10.17188/1274460

Citation Formats

The Materials Project. Materials Data on Mo15Se19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274460.
The Materials Project. Materials Data on Mo15Se19 by Materials Project. United States. doi:10.17188/1274460.
The Materials Project. 2020. "Materials Data on Mo15Se19 by Materials Project". United States. doi:10.17188/1274460. https://www.osti.gov/servlets/purl/1274460. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274460,
title = {Materials Data on Mo15Se19 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo15Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.60 Å) Mo–Se bond lengths. In the second Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the third Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Mo+2.53+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.53+ atoms.},
doi = {10.17188/1274460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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