U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YbTi2O5F by Materials Project
Abstract
YbTi2O5F crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. Both Yb–F bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Both Yb–F bond lengths are 2.30 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. The Ti–Fmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215761
- 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; YbTi2O5F; F-O-Ti-Yb
- OSTI Identifier:
- 1705895
- DOI:
- https://doi.org/10.17188/1705895
Citation Formats
The Materials Project. Materials Data on YbTi2O5F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705895.
The Materials Project. Materials Data on YbTi2O5F by Materials Project. United States. doi:https://doi.org/10.17188/1705895
The Materials Project. 2020.
"Materials Data on YbTi2O5F by Materials Project". United States. doi:https://doi.org/10.17188/1705895. https://www.osti.gov/servlets/purl/1705895. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705895,
title = {Materials Data on YbTi2O5F by Materials Project},
author = {The Materials Project},
abstractNote = {YbTi2O5F crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.53 Å. Both Yb–F bond lengths are 2.37 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.33–2.52 Å. Both Yb–F bond lengths are 2.30 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with four TiO5F octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. The Ti–F bond length is 2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Yb3+ and one Ti4+ atom. F1- is bonded in a 3-coordinate geometry to two Yb3+ and one Ti4+ atom.},
doi = {10.17188/1705895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}