U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3(VSe2)5 by Materials Project
Abstract
Na3(VSe2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3(VSe2)5 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.31–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.41 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Na–Se bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.67 Å) and one longer (1.78 Å) V–Se bond length. In the second V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. Both V–Se bond lengths are 1.78 Å. In the third V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.69 Å) and one longer (1.74more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-675310
- 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; Na3(VSe2)5; Na-Se-V
- OSTI Identifier:
- 1282658
- DOI:
- https://doi.org/10.17188/1282658
Citation Formats
The Materials Project. Materials Data on Na3(VSe2)5 by Materials Project. United States: N. p., 2013.
Web. doi:10.17188/1282658.
The Materials Project. Materials Data on Na3(VSe2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1282658
The Materials Project. 2013.
"Materials Data on Na3(VSe2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1282658. https://www.osti.gov/servlets/purl/1282658. Pub date:Mon Nov 04 00:00:00 EST 2013
@article{osti_1282658,
title = {Materials Data on Na3(VSe2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3(VSe2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3(VSe2)5 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.31–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.41 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Na–Se bond lengths. There are five inequivalent V+3.40+ sites. In the first V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.67 Å) and one longer (1.78 Å) V–Se bond length. In the second V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. Both V–Se bond lengths are 1.78 Å. In the third V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.69 Å) and one longer (1.74 Å) V–Se bond length. In the fourth V+3.40+ site, V+3.40+ is bonded in a distorted linear geometry to two Se2- atoms. There is one shorter (1.62 Å) and one longer (1.71 Å) V–Se bond length. In the fifth V+3.40+ site, V+3.40+ is bonded in a distorted bent 150 degrees geometry to two Se2- atoms. There is one shorter (1.64 Å) and one longer (1.70 Å) V–Se bond length. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Na1+ and one V+3.40+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one V+3.40+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one V+3.40+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and one V+3.40+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+ and one V+3.40+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Na1+ and one V+3.40+ atom. In the tenth Se2- site, Se2- is bonded in a single-bond geometry to one V+3.40+ atom.},
doi = {10.17188/1282658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Nov 04 00:00:00 EST 2013},
month = {Mon Nov 04 00:00:00 EST 2013}
}