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Title: Materials Data on Dy2Ti2O7 by Materials Project

Abstract

Dy2Ti2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Dy–O bond lengths are 2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.20–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edgemore » and corner-sharing ODy2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1225414
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; Dy2Ti2O7; Dy-O-Ti
OSTI Identifier:
1680187
DOI:
https://doi.org/10.17188/1680187

Citation Formats

The Materials Project. Materials Data on Dy2Ti2O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680187.
The Materials Project. Materials Data on Dy2Ti2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1680187
The Materials Project. 2019. "Materials Data on Dy2Ti2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1680187. https://www.osti.gov/servlets/purl/1680187. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1680187,
title = {Materials Data on Dy2Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2Ti2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Dy–O bond lengths are 2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.92 Å) and four longer (2.00 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ti–O bond distances ranging from 2.20–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form a mixture of edge and corner-sharing ODy2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Dy3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra.},
doi = {10.17188/1680187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}