U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb4Cu(CS2)2 by Materials Project
Abstract
Nb4Cu(CS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb4Cu(CS2)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.52 Å. In the third Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.25 Å. All Nb–S bond lengths are 2.54 Å. In the fourth Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220428
- 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; Nb4Cu(CS2)2; C-Cu-Nb-S
- OSTI Identifier:
- 1725434
- DOI:
- https://doi.org/10.17188/1725434
Citation Formats
The Materials Project. Materials Data on Nb4Cu(CS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1725434.
The Materials Project. Materials Data on Nb4Cu(CS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1725434
The Materials Project. 2020.
"Materials Data on Nb4Cu(CS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1725434. https://www.osti.gov/servlets/purl/1725434. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1725434,
title = {Materials Data on Nb4Cu(CS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4Cu(CS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb4Cu(CS2)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.52 Å. In the third Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.25 Å. All Nb–S bond lengths are 2.54 Å. In the fourth Nb+3.75+ site, Nb+3.75+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of corner and edge-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.51 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.18 Å) and three longer (2.31 Å) Cu–S bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.75+ atoms to form edge-sharing CNb6 octahedra. In the second C4- site, C4- is bonded to six Nb+3.75+ atoms to form edge-sharing CNb6 octahedra. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nb+3.75+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.75+ and three equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.75+ atoms.},
doi = {10.17188/1725434},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}