DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Tb3TaO7 by Materials Project

Abstract

Tb3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.23–2.66 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.68 Å) Tb–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-754550
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; Tb3TaO7; O-Ta-Tb
OSTI Identifier:
1289471
DOI:
https://doi.org/10.17188/1289471

Citation Formats

The Materials Project. Materials Data on Tb3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289471.
The Materials Project. Materials Data on Tb3TaO7 by Materials Project. United States. doi:https://doi.org/10.17188/1289471
The Materials Project. 2020. "Materials Data on Tb3TaO7 by Materials Project". United States. doi:https://doi.org/10.17188/1289471. https://www.osti.gov/servlets/purl/1289471. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289471,
title = {Materials Data on Tb3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.23–2.66 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.68 Å) Tb–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1289471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}