U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V2NiSe4 by Materials Project
Abstract
V2NiSe4 is MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2NiSe4 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.50–2.60 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent V3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeV3Ni3 pentagonal pyramids.
- Publication Date:
- Other Number(s):
- mp-569662
- 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; Ni-Se-V; V2NiSe4; crystal structure
- OSTI Identifier:
- 1275199
- DOI:
- https://doi.org/10.17188/1275199
Citation Formats
Materials Data on V2NiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275199.
Materials Data on V2NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1275199
2020.
"Materials Data on V2NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1275199. https://www.osti.gov/servlets/purl/1275199. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1275199,
title = {Materials Data on V2NiSe4 by Materials Project},
abstractNote = {V2NiSe4 is MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2NiSe4 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.50–2.60 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent V3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeV3Ni3 pentagonal pyramids.},
doi = {10.17188/1275199},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}