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Title: Materials Data on Tb2Ti2O7 by Materials Project

Abstract

Tb2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with six equivalent TbO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Tb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ti4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4602
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tb2Ti2O7; O-Tb-Ti
OSTI Identifier:
1208283
DOI:
10.17188/1208283

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tb2Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208283.
Persson, Kristin, & Project, Materials. Materials Data on Tb2Ti2O7 by Materials Project. United States. doi:10.17188/1208283.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tb2Ti2O7 by Materials Project". United States. doi:10.17188/1208283. https://www.osti.gov/servlets/purl/1208283. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1208283,
title = {Materials Data on Tb2Ti2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tb2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded to eight O2- atoms to form distorted TbO8 hexagonal bipyramids that share edges with six equivalent TbO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Tb–O bond lengths. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent TbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1208283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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