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Title: Materials Data on TmTiO3 by Materials Project

Abstract

TmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ti3+ atoms.

Publication Date:
Other Number(s):
mp-755525
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; TmTiO3; O-Ti-Tm
OSTI Identifier:
1290042
DOI:
10.17188/1290042

Citation Formats

The Materials Project. Materials Data on TmTiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290042.
The Materials Project. Materials Data on TmTiO3 by Materials Project. United States. doi:10.17188/1290042.
The Materials Project. 2020. "Materials Data on TmTiO3 by Materials Project". United States. doi:10.17188/1290042. https://www.osti.gov/servlets/purl/1290042. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290042,
title = {Materials Data on TmTiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {TmTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.74 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OTm2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Ti3+ atoms.},
doi = {10.17188/1290042},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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