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Title: Materials Data on Na(NbS2)2 by Materials Project

Abstract

Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- ismore » bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1221395
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; Na(NbS2)2; Na-Nb-S
OSTI Identifier:
1652332
DOI:
https://doi.org/10.17188/1652332

Citation Formats

The Materials Project. Materials Data on Na(NbS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652332.
The Materials Project. Materials Data on Na(NbS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652332
The Materials Project. 2020. "Materials Data on Na(NbS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652332. https://www.osti.gov/servlets/purl/1652332. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1652332,
title = {Materials Data on Na(NbS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.},
doi = {10.17188/1652332},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}