U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3IrS8 by Materials Project
Abstract
Nb3IrS8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrS8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 1.97–2.65 Å. In the second Nb4+ site, Nb4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Nb–S bond distances ranging from 2.03–2.60 Å. In the third Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Nb–S bond distances ranging from 1.94–3.10 Å. Ir4+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ir–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nb4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb4+ and one Ir4+ atom. In the fourthmore »
- Authors:
- Publication Date:
- 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)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1282676
- Report Number(s):
- mp-675367
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Nb3IrS8; Ir-Nb-S
Citation Formats
The Materials Project. Materials Data on Nb3IrS8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282676.
The Materials Project. Materials Data on Nb3IrS8 by Materials Project. United States. https://doi.org/10.17188/1282676
The Materials Project. 2020.
"Materials Data on Nb3IrS8 by Materials Project". United States. https://doi.org/10.17188/1282676. https://www.osti.gov/servlets/purl/1282676.
@article{osti_1282676,
title = {Materials Data on Nb3IrS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3IrS8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Nb3IrS8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Nb–S bond distances ranging from 1.97–2.65 Å. In the second Nb4+ site, Nb4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Nb–S bond distances ranging from 2.03–2.60 Å. In the third Nb4+ site, Nb4+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Nb–S bond distances ranging from 1.94–3.10 Å. Ir4+ is bonded in a 2-coordinate geometry to two S2- atoms. There is one shorter (1.95 Å) and one longer (2.02 Å) Ir–S bond length. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Nb4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Nb4+ and one Ir4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Nb4+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Nb4+ and one Ir4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Nb4+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Nb4+ atoms.},
doi = {10.17188/1282676},
url = {https://www.osti.gov/biblio/1282676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}