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Title: Materials Data on Na2(NbSe2)3 by Materials Project

Abstract

Na3(NbSe2)4Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction and one Na3(NbSe2)4 sheet oriented in the (0, 0, 1) direction. In the Na(NbSe2)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to threemore » equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. All Se–Nb bond lengths are 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. All Se–Nb bond lengths are 2.62 Å. In the Na3(NbSe2)4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are four inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. In the seventh Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1221482
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; Na2(NbSe2)3; Na-Nb-Se
OSTI Identifier:
1685192
DOI:
https://doi.org/10.17188/1685192

Citation Formats

The Materials Project. Materials Data on Na2(NbSe2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685192.
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The Materials Project. Materials Data on Na2(NbSe2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685192
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The Materials Project. 2020. "Materials Data on Na2(NbSe2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685192. https://www.osti.gov/servlets/purl/1685192. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1685192,
title = {Materials Data on Na2(NbSe2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3(NbSe2)4Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction and one Na3(NbSe2)4 sheet oriented in the (0, 0, 1) direction. In the Na(NbSe2)2 sheet, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. All Se–Nb bond lengths are 2.65 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. All Se–Nb bond lengths are 2.62 Å. In the Na3(NbSe2)4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.95 Å) and three longer (2.96 Å) Na–Se bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All Na–Se bond lengths are 2.96 Å. There are four inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.64 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. In the seventh Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of corner, edge, and face-sharing SeNa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 46°. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.33+ atoms.},
doi = {10.17188/1685192},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1685192
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