U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaV5O8 by Materials Project
Abstract
NaV5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the third V3+ site, V3+ is bonded to six O2- atoms tomore »
- Publication Date:
- Other Number(s):
- mp-1101683
- 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; Na-O-V; NaV5O8; crystal structure
- OSTI Identifier:
- 1738796
- DOI:
- https://doi.org/10.17188/1738796
Citation Formats
Materials Data on NaV5O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738796.
Materials Data on NaV5O8 by Materials Project. United States. doi:https://doi.org/10.17188/1738796
2020.
"Materials Data on NaV5O8 by Materials Project". United States. doi:https://doi.org/10.17188/1738796. https://www.osti.gov/servlets/purl/1738796. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738796,
title = {Materials Data on NaV5O8 by Materials Project},
abstractNote = {NaV5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 2.13–2.20 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.09 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.92–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the third O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids.},
doi = {10.17188/1738796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}