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Title: Materials Data on Tb3NbO7 by Materials Project

Abstract

Tb3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Tb–O bond distances ranging from 2.27–2.62 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form distorted OTb3Nb tetrahedra that share corners with four equivalent OTb4 tetrahedramore » and edges with four OTb3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-771834
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; Tb3NbO7; Nb-O-Tb
OSTI Identifier:
1300878
DOI:
https://doi.org/10.17188/1300878

Citation Formats

The Materials Project. Materials Data on Tb3NbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300878.
The Materials Project. Materials Data on Tb3NbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1300878
The Materials Project. 2020. "Materials Data on Tb3NbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1300878. https://www.osti.gov/servlets/purl/1300878. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300878,
title = {Materials Data on Tb3NbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.42 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Tb–O bond distances ranging from 2.27–2.62 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Nb5+ atom to form distorted OTb3Nb tetrahedra that share corners with four equivalent OTb4 tetrahedra and edges with four OTb3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tb3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.},
doi = {10.17188/1300878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}