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Title: Materials Data on NaMo3Se4 by Materials Project

Abstract

NaMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.74–3.60 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.58–2.76 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.52–2.82 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.56–2.80 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded inmore » a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Mo+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1210246
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; NaMo3Se4; Mo-Na-Se
OSTI Identifier:
1722777
DOI:
https://doi.org/10.17188/1722777

Citation Formats

The Materials Project. Materials Data on NaMo3Se4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722777.
The Materials Project. Materials Data on NaMo3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1722777
The Materials Project. 2020. "Materials Data on NaMo3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1722777. https://www.osti.gov/servlets/purl/1722777. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722777,
title = {Materials Data on NaMo3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.74–3.60 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ 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 2.58–2.76 Å. In the second Mo+2.33+ site, Mo+2.33+ 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 2.52–2.82 Å. In the third Mo+2.33+ site, Mo+2.33+ 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 2.56–2.80 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+ and four Mo+2.33+ atoms.},
doi = {10.17188/1722777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}