U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Nb4ZnO12 by Materials Project
Abstract
Li2Nb4ZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the fourth Nb5+ site, Nb5+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-756793
- 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; Li2Nb4ZnO12; Li-Nb-O-Zn
- OSTI Identifier:
- 1290626
- DOI:
- https://doi.org/10.17188/1290626
Citation Formats
The Materials Project. Materials Data on Li2Nb4ZnO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290626.
The Materials Project. Materials Data on Li2Nb4ZnO12 by Materials Project. United States. doi:https://doi.org/10.17188/1290626
The Materials Project. 2020.
"Materials Data on Li2Nb4ZnO12 by Materials Project". United States. doi:https://doi.org/10.17188/1290626. https://www.osti.gov/servlets/purl/1290626. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290626,
title = {Materials Data on Li2Nb4ZnO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Nb4ZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.85–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Nb5+, and one Zn2+ atom.},
doi = {10.17188/1290626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}