U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThNb4O12 by Materials Project
Abstract
ThNb4O12 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.29–2.81 Å. There are two 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 5–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Th4+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Th4+ and twomore »
- Publication Date:
- Other Number(s):
- mp-1217373
- 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; Nb-O-Th; ThNb4O12; crystal structure
- OSTI Identifier:
- 1700110
- DOI:
- https://doi.org/10.17188/1700110
Citation Formats
Materials Data on ThNb4O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700110.
Materials Data on ThNb4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1700110
2020.
"Materials Data on ThNb4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1700110. https://www.osti.gov/servlets/purl/1700110. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1700110,
title = {Materials Data on ThNb4O12 by Materials Project},
abstractNote = {ThNb4O12 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Th4+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Th–O bond distances ranging from 2.29–2.81 Å. There are two 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 5–28°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–28°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Th4+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Th4+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1700110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}