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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-755525
- 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; TmTiO3; O-Ti-Tm
- OSTI Identifier:
- 1290042
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1290042
The Materials Project. 2020.
"Materials Data on TmTiO3 by Materials Project". United States. doi:https://doi.org/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 = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}