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Title: Materials Data on Er2TiO5 by Materials Project

Abstract

Er2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.79–2.36 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.53–2.32 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.55–2.34 Å. In the fourth Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.78–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.66–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.26–2.03 Å. There are ten inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two Er3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Er3+ atoms.« less

Publication Date:
Other Number(s):
mp-756443
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; Er2TiO5; Er-O-Ti
OSTI Identifier:
1290515
DOI:
https://doi.org/10.17188/1290515

Citation Formats

The Materials Project. Materials Data on Er2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290515.
The Materials Project. Materials Data on Er2TiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1290515
The Materials Project. 2020. "Materials Data on Er2TiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1290515. https://www.osti.gov/servlets/purl/1290515. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290515,
title = {Materials Data on Er2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.79–2.36 Å. In the second Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.53–2.32 Å. In the third Er3+ site, Er3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.55–2.34 Å. In the fourth Er3+ site, Er3+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Er–O bond distances ranging from 1.78–2.36 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.66–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.26–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to two Er3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to two Er3+ atoms.},
doi = {10.17188/1290515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}