skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mo15Se19 by Materials Project

Abstract

Mo15Se19 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mo15Se19 sheets oriented in the (1, 0, 0) direction. there are eight inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.60 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.51–2.69 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 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.31–2.69 Å. In the fourth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the fifth Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.66 Å. In the sixth Mo+2.53+ site, Mo+2.53+ is bonded inmore » a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the seventh Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.33–2.73 Å. In the eighth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.66 Å) Mo–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+2.53+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mo+2.53+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one Mo+2.53+ atom.« less

Publication Date:
Other Number(s):
mp-743270
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:
1287977
DOI:
10.17188/1287977

Citation Formats

The Materials Project. Materials Data on Mo15Se19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287977.
The Materials Project. Materials Data on Mo15Se19 by Materials Project. United States. doi:10.17188/1287977.
The Materials Project. 2020. "Materials Data on Mo15Se19 by Materials Project". United States. doi:10.17188/1287977. https://www.osti.gov/servlets/purl/1287977. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287977,
title = {Materials Data on Mo15Se19 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo15Se19 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Mo15Se19 sheets oriented in the (1, 0, 0) direction. there are eight inequivalent Mo+2.53+ sites. In the first Mo+2.53+ site, Mo+2.53+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.60 Å. In the second Mo+2.53+ site, Mo+2.53+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.51–2.69 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 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.31–2.69 Å. In the fourth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.64 Å. In the fifth Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.50–2.66 Å. In the sixth Mo+2.53+ site, Mo+2.53+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the seventh Mo+2.53+ site, Mo+2.53+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing MoSe5 trigonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.33–2.73 Å. In the eighth Mo+2.53+ site, Mo+2.53+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are two shorter (2.55 Å) and two longer (2.66 Å) Mo–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mo+2.53+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Mo+2.53+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mo+2.53+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mo+2.53+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Mo+2.53+ atoms. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one Mo+2.53+ atom.},
doi = {10.17188/1287977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: