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Title: Materials Data on TbTiClO3 by Materials Project

Abstract

TbTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.50 Å. There are a spread of Tb–Cl bond distances ranging from 2.87–3.18 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tb3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTbTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Tb3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1208319
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; TbTiClO3; Cl-O-Tb-Ti
OSTI Identifier:
1682795
DOI:
https://doi.org/10.17188/1682795

Citation Formats

The Materials Project. Materials Data on TbTiClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682795.
The Materials Project. Materials Data on TbTiClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1682795
The Materials Project. 2020. "Materials Data on TbTiClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1682795. https://www.osti.gov/servlets/purl/1682795. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1682795,
title = {Materials Data on TbTiClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TbTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.50 Å. There are a spread of Tb–Cl bond distances ranging from 2.87–3.18 Å. Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tb3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTbTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Tb3+ atoms.},
doi = {10.17188/1682795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}