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

Title: Materials Data on Nb21S8 by Materials Project

Abstract

Nb21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the second Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.45–2.84 Å. In the fourth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Nb–S bond lengths. In the fifth Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.66 Å. In the sixth Nb site, Nb is bonded in a square co-planar geometry to four equivalent S atoms. All Nb–S bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometrymore » to eight Nb atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven Nb atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-31381
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; Nb21S8; Nb-S
OSTI Identifier:
1205621
DOI:
https://doi.org/10.17188/1205621

Citation Formats

The Materials Project. Materials Data on Nb21S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205621.
The Materials Project. Materials Data on Nb21S8 by Materials Project. United States. doi:https://doi.org/10.17188/1205621
The Materials Project. 2020. "Materials Data on Nb21S8 by Materials Project". United States. doi:https://doi.org/10.17188/1205621. https://www.osti.gov/servlets/purl/1205621. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1205621,
title = {Materials Data on Nb21S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the second Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.45–2.84 Å. In the fourth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Nb–S bond lengths. In the fifth Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.66 Å. In the sixth Nb site, Nb is bonded in a square co-planar geometry to four equivalent S atoms. All Nb–S bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven Nb atoms.},
doi = {10.17188/1205621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}