U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsYb3Se4 by Materials Project
Abstract
CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-568594
- 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; CsYb3Se4; Cs-Se-Yb
- OSTI Identifier:
- 1274534
- DOI:
- https://doi.org/10.17188/1274534
Citation Formats
The Materials Project. Materials Data on CsYb3Se4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1274534.
The Materials Project. Materials Data on CsYb3Se4 by Materials Project. United States. doi:https://doi.org/10.17188/1274534
The Materials Project. 2020.
"Materials Data on CsYb3Se4 by Materials Project". United States. doi:https://doi.org/10.17188/1274534. https://www.osti.gov/servlets/purl/1274534. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274534,
title = {Materials Data on CsYb3Se4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsYb3Se4 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All Cs–Se bond lengths are 3.63 Å. There are two inequivalent Yb+2.33+ sites. In the first Yb+2.33+ site, Yb+2.33+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.00 Å) Yb–Se bond lengths. In the second Yb+2.33+ site, Yb+2.33+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.96 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Yb+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCs3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. In the second Se2- site, Se2- is bonded to six Yb+2.33+ atoms to form a mixture of corner and edge-sharing SeYb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1274534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}