U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Co2NiSe4 by Materials Project
Abstract
Co2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co3+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.47 Å) and four longer (2.49 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Co3+ and two equivalent Ni2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Co3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SeCo3Ni trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1025190
- 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; Co-Ni-Se; Co2NiSe4; crystal structure
- OSTI Identifier:
- 1355180
- DOI:
- https://doi.org/10.17188/1355180
Citation Formats
Materials Data on Co2NiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355180.
Materials Data on Co2NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1355180
2020.
"Materials Data on Co2NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1355180. https://www.osti.gov/servlets/purl/1355180. Pub date:Thu Jul 16 20:00:00 EDT 2020
@article{osti_1355180,
title = {Materials Data on Co2NiSe4 by Materials Project},
abstractNote = {Co2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co3+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent CoSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent CoSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (2.47 Å) and four longer (2.49 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Co3+ and two equivalent Ni2+ atoms. In the second Se2- site, Se2- is bonded to three equivalent Co3+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SeCo3Ni trigonal pyramids.},
doi = {10.17188/1355180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}