U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNb2O6 by Materials Project
Abstract
CaNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.36 Å) and two longer (2.44 Å) Ca–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Nb5+ atom.
- Publication Date:
- Other Number(s):
- mp-17101
- 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; Ca-Nb-O; CaNb2O6; crystal structure
- OSTI Identifier:
- 1192333
- DOI:
- https://doi.org/10.17188/1192333
Citation Formats
Materials Data on CaNb2O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192333.
Materials Data on CaNb2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1192333
2020.
"Materials Data on CaNb2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1192333. https://www.osti.gov/servlets/purl/1192333. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1192333,
title = {Materials Data on CaNb2O6 by Materials Project},
abstractNote = {CaNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.36 Å) and two longer (2.44 Å) Ca–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Nb5+ atom.},
doi = {10.17188/1192333},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}