U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V(FeSe2)2 by Materials Project
Abstract
V(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.53 Å) and four longer (2.54 Å) V–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.41–2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Fe3+ atoms.
- Publication Date:
- Other Number(s):
- mp-1078113
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Se-V; V(FeSe2)2; crystal structure
- OSTI Identifier:
- 1739508
- DOI:
- https://doi.org/10.17188/1739508
Citation Formats
Materials Data on V(FeSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1739508.
Materials Data on V(FeSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1739508
2020.
"Materials Data on V(FeSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1739508. https://www.osti.gov/servlets/purl/1739508. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1739508,
title = {Materials Data on V(FeSe2)2 by Materials Project},
abstractNote = {V(FeSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve equivalent FeSe6 octahedra, edges with two equivalent VSe6 octahedra, and faces with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.53 Å) and four longer (2.54 Å) V–Se bond lengths. Fe3+ is bonded to six Se2- atoms to form distorted FeSe6 octahedra that share corners with six equivalent VSe6 octahedra, edges with six equivalent FeSe6 octahedra, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–Se bond distances ranging from 2.41–2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one V2+ and three equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Fe3+ atoms.},
doi = {10.17188/1739508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 04:00:00 UTC 2020},
month = {Sun May 03 04:00:00 UTC 2020}
}