Materials Data on Nb2CrSe4 by Materials Project
Abstract
Nb2CrSe4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a 7-coordinate geometry to one Cr3+ and six Se2- atoms. The Nb–Cr bond length is 2.43 Å. There are two shorter (2.59 Å) and four longer (2.79 Å) Nb–Se bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share faces with two equivalent CrSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share faces with two equivalent NbSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.56 Å. In the second Cr3+ site, Cr3+ is bonded in a 9-coordinate geometry to three equivalent Nb+2.50+ and six equivalent Se2- atoms. All Cr–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-570420
- 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; Nb2CrSe4; Cr-Nb-Se
- OSTI Identifier:
- 1275680
- DOI:
- https://doi.org/10.17188/1275680
Citation Formats
The Materials Project. Materials Data on Nb2CrSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275680.
The Materials Project. Materials Data on Nb2CrSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1275680
The Materials Project. 2020.
"Materials Data on Nb2CrSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1275680. https://www.osti.gov/servlets/purl/1275680. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1275680,
title = {Materials Data on Nb2CrSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2CrSe4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a 7-coordinate geometry to one Cr3+ and six Se2- atoms. The Nb–Cr bond length is 2.43 Å. There are two shorter (2.59 Å) and four longer (2.79 Å) Nb–Se bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share faces with two equivalent CrSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share faces with two equivalent NbSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.56 Å. In the second Cr3+ site, Cr3+ is bonded in a 9-coordinate geometry to three equivalent Nb+2.50+ and six equivalent Se2- atoms. All Cr–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+2.50+ and two Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.50+ atoms.},
doi = {10.17188/1275680},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}