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Title: Materials Data on Tb2TiCuO6 by Materials Project

Abstract

Tb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.56 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.91 Å) and three longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with seven equivalent OTb3Cu tetrahedra and edges with three equivalent OTb2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and three equivalent Cu2+ atoms to form OTb2Cu3 trigonal bipyramids that share corners with six equivalent OTb2Cu3 trigonal bipyramids and edgesmore » with six equivalent OTb3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. All O–Tb bond lengths are 2.45 Å.« less

Publication Date:
Other Number(s):
mp-1217747
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; Tb2TiCuO6; Cu-O-Tb-Ti
OSTI Identifier:
1684590
DOI:
https://doi.org/10.17188/1684590

Citation Formats

The Materials Project. Materials Data on Tb2TiCuO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684590.
The Materials Project. Materials Data on Tb2TiCuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1684590
The Materials Project. 2019. "Materials Data on Tb2TiCuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1684590. https://www.osti.gov/servlets/purl/1684590. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684590,
title = {Materials Data on Tb2TiCuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2TiCuO6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.56 Å. Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are two shorter (1.91 Å) and three longer (2.11 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Tb3+ and one Cu2+ atom to form OTb3Cu tetrahedra that share corners with seven equivalent OTb3Cu tetrahedra and edges with three equivalent OTb2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Tb3+ and three equivalent Cu2+ atoms to form OTb2Cu3 trigonal bipyramids that share corners with six equivalent OTb2Cu3 trigonal bipyramids and edges with six equivalent OTb3Cu tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Ti4+ atom. All O–Tb bond lengths are 2.45 Å.},
doi = {10.17188/1684590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}