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Title: Materials Data on Dy5Ti5O17 by Materials Project

Abstract

Dy5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.78 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.82 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.74 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.58 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.21more » Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Dy3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti+3.80+ atom to form corner-sharing ODy3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti+3.80+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti+3.80+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti+3.80+ atom to form corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778274
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; Dy5Ti5O17; Dy-O-Ti
OSTI Identifier:
1305491
DOI:
10.17188/1305491

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Dy5Ti5O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305491.
Persson, Kristin, & Project, Materials. Materials Data on Dy5Ti5O17 by Materials Project. United States. doi:10.17188/1305491.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Dy5Ti5O17 by Materials Project". United States. doi:10.17188/1305491. https://www.osti.gov/servlets/purl/1305491. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305491,
title = {Materials Data on Dy5Ti5O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Dy5Ti5O17 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.78 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.82 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.74 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.58 Å. There are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.20 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Dy3+ and two equivalent Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti+3.80+ atom to form corner-sharing ODy3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti+3.80+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti+3.80+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti+3.80+ atoms to form distorted corner-sharing ODy2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti+3.80+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti+3.80+ atom to form corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two equivalent Ti+3.80+ atoms.},
doi = {10.17188/1305491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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