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Title: Materials Data on TmTiClO3 by Materials Project

Abstract

TmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.43 Å) Tm–O bond lengths. There are a spread of Tm–Cl bond distances ranging from 2.78–3.19 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 28°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 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 Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tm3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTmTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Tm3+ atoms.

Publication Date:
Other Number(s):
mp-1207686
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; TmTiClO3; Cl-O-Ti-Tm
OSTI Identifier:
1655732
DOI:
https://doi.org/10.17188/1655732

Citation Formats

The Materials Project. Materials Data on TmTiClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655732.
The Materials Project. Materials Data on TmTiClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1655732
The Materials Project. 2020. "Materials Data on TmTiClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1655732. https://www.osti.gov/servlets/purl/1655732. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1655732,
title = {Materials Data on TmTiClO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TmTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tm3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.43 Å) Tm–O bond lengths. There are a spread of Tm–Cl bond distances ranging from 2.78–3.19 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 28°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 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 Tm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Tm3+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTmTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to four equivalent Tm3+ atoms.},
doi = {10.17188/1655732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}