Materials Data on V2NiSe4 by Materials Project
Abstract
V2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted 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 octahedra tilt angles range from 51–56°. There are a spread of V–Se bond distances ranging from 2.43–2.71 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.47 Å) and four longer (2.53 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-7823
- 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; V2NiSe4; Ni-Se-V
- OSTI Identifier:
- 1307629
- DOI:
- https://doi.org/10.17188/1307629
Citation Formats
The Materials Project. Materials Data on V2NiSe4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1307629.
The Materials Project. Materials Data on V2NiSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1307629
The Materials Project. 2020.
"Materials Data on V2NiSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1307629. https://www.osti.gov/servlets/purl/1307629. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1307629,
title = {Materials Data on V2NiSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {V2NiSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V3+ is bonded to six Se2- atoms to form distorted 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 octahedra tilt angles range from 51–56°. There are a spread of V–Se bond distances ranging from 2.43–2.71 Å. Ni2+ is bonded to six Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with two equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.47 Å) and four longer (2.53 Å) Ni–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent V3+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent V3+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1307629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}