U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Co(NiSe2)2 by Materials Project
Abstract
CoNi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.43 Å) and four longer (2.45 Å) Co–Se bond lengths. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ni–Se bond distances ranging from 2.39–2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second Se2- site, Se2- is bonded to one Co4+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeCoNi3 trigonal pyramids.
- Publication Date:
- Other Number(s):
- mp-1025318
- 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(NiSe2)2; Co-Ni-Se; crystal structure
- OSTI Identifier:
- 1355493
- DOI:
- https://doi.org/10.17188/1355493
Citation Formats
Materials Data on Co(NiSe2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355493.
Materials Data on Co(NiSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1355493
2020.
"Materials Data on Co(NiSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1355493. https://www.osti.gov/servlets/purl/1355493. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355493,
title = {Materials Data on Co(NiSe2)2 by Materials Project},
abstractNote = {CoNi2Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co4+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve equivalent NiSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.43 Å) and four longer (2.45 Å) Co–Se bond lengths. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent NiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ni–Se bond distances ranging from 2.39–2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Co4+ and three equivalent Ni2+ atoms. In the second Se2- site, Se2- is bonded to one Co4+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeCoNi3 trigonal pyramids.},
doi = {10.17188/1355493},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}