U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThNb4O12 by Materials Project
Abstract
ThNb4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with two equivalent ThO12 cuboctahedra, faces with four equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.59–2.80 Å. In the second Th4+ site, Th4+ is bonded to twelve O2- atoms to form distorted ThO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, faces with two equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.46–2.91 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with three ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-862893
- 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; ThNb4O12; Nb-O-Th
- OSTI Identifier:
- 1309708
- DOI:
- https://doi.org/10.17188/1309708
Citation Formats
The Materials Project. Materials Data on ThNb4O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1309708.
The Materials Project. Materials Data on ThNb4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1309708
The Materials Project. 2020.
"Materials Data on ThNb4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1309708. https://www.osti.gov/servlets/purl/1309708. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1309708,
title = {Materials Data on ThNb4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {ThNb4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with two equivalent ThO12 cuboctahedra, faces with four equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.59–2.80 Å. In the second Th4+ site, Th4+ is bonded to twelve O2- atoms to form distorted ThO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, faces with two equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.46–2.91 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with three ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. There are nine 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 3-coordinate geometry to one Th4+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Th4+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Th4+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1309708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}