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Title: Materials Data on Yb2TiO5 by Materials Project

Abstract

Yb2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Yb–O bond distances ranging from 2.22–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent YbO6 pentagonal pyramids, and edges with six equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and twomore » equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-760698
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; Yb2TiO5; O-Ti-Yb
OSTI Identifier:
1291690
DOI:
10.17188/1291690

Citation Formats

The Materials Project. Materials Data on Yb2TiO5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291690.
The Materials Project. Materials Data on Yb2TiO5 by Materials Project. United States. doi:10.17188/1291690.
The Materials Project. 2017. "Materials Data on Yb2TiO5 by Materials Project". United States. doi:10.17188/1291690. https://www.osti.gov/servlets/purl/1291690. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1291690,
title = {Materials Data on Yb2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent YbO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Yb–O bond distances ranging from 2.22–2.36 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent YbO6 pentagonal pyramids, and edges with six equivalent YbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Yb3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OYb3Ti tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Yb3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1291690},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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