U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaV2(NiO4)2 by Materials Project
Abstract
BaNi2V2O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are six shorter (2.97 Å) and six longer (3.13 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.70 Å) and three longer (1.77 Å) V–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with three equivalent NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent Ni2+ atoms. In the second O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-18723
- 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; BaV2(NiO4)2; Ba-Ni-O-V
- OSTI Identifier:
- 1193404
- DOI:
- https://doi.org/10.17188/1193404
Citation Formats
The Materials Project. Materials Data on BaV2(NiO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193404.
The Materials Project. Materials Data on BaV2(NiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193404
The Materials Project. 2020.
"Materials Data on BaV2(NiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193404. https://www.osti.gov/servlets/purl/1193404. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1193404,
title = {Materials Data on BaV2(NiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNi2V2O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent NiO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are six shorter (2.97 Å) and six longer (3.13 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent NiO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.70 Å) and three longer (1.77 Å) V–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent VO4 tetrahedra, edges with three equivalent NiO6 octahedra, and a faceface with one BaO12 cuboctahedra. All Ni–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one V5+ atom.},
doi = {10.17188/1193404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}