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Title: Materials Data on Er2TiO5 by Materials Project

Abstract

Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six ErO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Er–O bond distances ranging from 2.28–2.31 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Er–O bond distances ranging from 2.20–2.33 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight ErO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atomsmore » to form OEr4 tetrahedra that share corners with ten OEr4 tetrahedra and edges with three OEr3Ti 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 Er3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEr3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEr3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-771825
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; Er2TiO5; Er-O-Ti
OSTI Identifier:
1300869
DOI:
https://doi.org/10.17188/1300869

Citation Formats

The Materials Project. Materials Data on Er2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300869.
The Materials Project. Materials Data on Er2TiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1300869
The Materials Project. 2020. "Materials Data on Er2TiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1300869. https://www.osti.gov/servlets/purl/1300869. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1300869,
title = {Materials Data on Er2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form distorted ErO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six ErO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Er–O bond distances ranging from 2.28–2.31 Å. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four ErO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four ErO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Er–O bond distances ranging from 2.20–2.33 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with eight ErO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form OEr4 tetrahedra that share corners with ten OEr4 tetrahedra and edges with three OEr3Ti 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 Er3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEr3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Er3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OEr3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Ti4+ atom.},
doi = {10.17188/1300869},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}