U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CeNb3O9 by Materials Project
Abstract
CeNb3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share faces with four CeO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.60–2.72 Å. In the second Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.66–2.77 Å. In the third Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four CeO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.62–2.90 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1229216
- 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; CeNb3O9; Ce-Nb-O
- OSTI Identifier:
- 1691089
- DOI:
- https://doi.org/10.17188/1691089
Citation Formats
The Materials Project. Materials Data on CeNb3O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1691089.
The Materials Project. Materials Data on CeNb3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1691089
The Materials Project. 2020.
"Materials Data on CeNb3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1691089. https://www.osti.gov/servlets/purl/1691089. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1691089,
title = {Materials Data on CeNb3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {CeNb3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share faces with four CeO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.60–2.72 Å. In the second Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four equivalent CeO12 cuboctahedra, faces with two equivalent CeO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.66–2.77 Å. In the third Ce3+ site, Ce3+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with four CeO12 cuboctahedra, a faceface with one CeO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.62–2.90 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.97–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with three CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–22°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ce3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ce3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ce3+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce3+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ce3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two Nb5+ atoms.},
doi = {10.17188/1691089},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}