U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V3(NO4)2 by Materials Project
Abstract
V3O8N2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of four ammonia molecules and one V3O8 framework. In the V3O8 framework, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the fourth O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-1193132
- 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; crystal structure; N-O-V; V3(NO4)2
- OSTI Identifier:
- 1722251
- DOI:
- https://doi.org/10.17188/1722251
Citation Formats
Materials Data on V3(NO4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1722251.
Materials Data on V3(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722251
2019.
"Materials Data on V3(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722251. https://www.osti.gov/servlets/purl/1722251. Pub date:Thu Jan 10 19:00:00 EST 2019
@article{osti_1722251,
title = {Materials Data on V3(NO4)2 by Materials Project},
abstractNote = {V3O8N2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional and consists of four ammonia molecules and one V3O8 framework. In the V3O8 framework, there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.90 Å) V–O bond length. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–O bond distances ranging from 1.77–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.77 Å. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.77 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.77 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. The O–V bond length is 1.90 Å. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms.},
doi = {10.17188/1722251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}