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Title: Materials Data on Tb3TaO7 by Materials Project

Abstract

Tb3TaO7 crystallizes in the orthorhombic C222_1 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, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.49 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.92 Å. 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 41°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- ismore » bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTb3Ta tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1101314
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:
1708202
DOI:
https://doi.org/10.17188/1708202

Citation Formats

The Materials Project. Materials Data on Tb3TaO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708202.
The Materials Project. Materials Data on Tb3TaO7 by Materials Project. United States. doi:https://doi.org/10.17188/1708202
The Materials Project. 2020. "Materials Data on Tb3TaO7 by Materials Project". United States. doi:https://doi.org/10.17188/1708202. https://www.osti.gov/servlets/purl/1708202. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708202,
title = {Materials Data on Tb3TaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb3TaO7 crystallizes in the orthorhombic C222_1 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, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.49 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.92 Å. 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 41°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTb3Ta tetrahedra.},
doi = {10.17188/1708202},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}