U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaNb7V2O14 by Materials Project
Abstract
NaNb7V2O14 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent NbO5 square pyramids, edges with three equivalent NbO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.85 Å) and six longer (3.05 Å) Na–O bond lengths. There are two inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.92 Å) and two longer (2.08 Å) Nb–O bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bondmore »
- Publication Date:
- Other Number(s):
- mp-1210152
- 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-Nb-O-V; NaNb7V2O14; crystal structure
- OSTI Identifier:
- 1699705
- DOI:
- https://doi.org/10.17188/1699705
Citation Formats
Materials Data on NaNb7V2O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699705.
Materials Data on NaNb7V2O14 by Materials Project. United States. doi:https://doi.org/10.17188/1699705
2020.
"Materials Data on NaNb7V2O14 by Materials Project". United States. doi:https://doi.org/10.17188/1699705. https://www.osti.gov/servlets/purl/1699705. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1699705,
title = {Materials Data on NaNb7V2O14 by Materials Project},
abstractNote = {NaNb7V2O14 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent NbO5 square pyramids, edges with three equivalent NbO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.85 Å) and six longer (3.05 Å) Na–O bond lengths. There are two inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.92 Å) and two longer (2.08 Å) Nb–O bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.05–2.33 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one VO6 octahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) V–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+3.29+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Nb+3.29+, and two equivalent V2+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.29+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb+3.29+, and one V2+ atom.},
doi = {10.17188/1699705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}