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Title: Materials Data on Tb2TiO5 by Materials Project

Abstract

Tb2TiO5 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 to six O2- atoms to form distorted TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Tb–O bond distances ranging from 2.31–2.36 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Tb–O bond distances ranging from 2.22–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atomsmore » to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra and edges with three OTb3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTb3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1307512
Report Number(s):
mp-781646
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Tb2TiO5; O-Tb-Ti

Citation Formats

The Materials Project. Materials Data on Tb2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307512.
The Materials Project. Materials Data on Tb2TiO5 by Materials Project. United States. https://doi.org/10.17188/1307512
The Materials Project. 2020. "Materials Data on Tb2TiO5 by Materials Project". United States. https://doi.org/10.17188/1307512. https://www.osti.gov/servlets/purl/1307512.
@article{osti_1307512,
title = {Materials Data on Tb2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2TiO5 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 to six O2- atoms to form distorted TbO6 octahedra that share corners with two equivalent TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Tb–O bond distances ranging from 2.31–2.36 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four TbO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Tb–O bond distances ranging from 2.22–2.38 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–65°. There are a spread of Ti–O bond distances ranging from 1.86–2.47 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with ten OTb4 tetrahedra and edges with three OTb3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTb3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTb3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ti4+ atom.},
doi = {10.17188/1307512},
url = {https://www.osti.gov/biblio/1307512}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}