skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Tm2TiO5 by Materials Project

Abstract

Tm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TmO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Tm–O bond distances ranging from 2.26–2.29 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tm–O bond distances ranging from 2.18–2.31 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TmO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.85–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atomsmore » to form OTm4 tetrahedra that share corners with ten OTm4 tetrahedra and edges with three OTm3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768243
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; Tm2TiO5; O-Ti-Tm
OSTI Identifier:
1298308
DOI:
10.17188/1298308

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tm2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298308.
Persson, Kristin, & Project, Materials. Materials Data on Tm2TiO5 by Materials Project. United States. doi:10.17188/1298308.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tm2TiO5 by Materials Project". United States. doi:10.17188/1298308. https://www.osti.gov/servlets/purl/1298308. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1298308,
title = {Materials Data on Tm2TiO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with two equivalent TmO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six TmO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Tm–O bond distances ranging from 2.26–2.29 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four TmO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four TmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Tm–O bond distances ranging from 2.18–2.31 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight TmO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Ti–O bond distances ranging from 1.85–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share corners with ten OTm4 tetrahedra and edges with three OTm3Ti tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to three Tm3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OTm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OTm3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one Ti4+ atom.},
doi = {10.17188/1298308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: