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Title: Materials Data on Dy2TiO5 by Materials Project

Abstract

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.17–2.69 Å. In the second 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 2.25–2.55 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.19–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.89 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.45 Å. In the sixthmore » Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Dy–O bond distances ranging from 2.29–2.55 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.80 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.96 Å. In the ninth Dy3+ site, Dy3+ is bonded to five O2- atoms to form distorted DyO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 56–78°. There are a spread of Dy–O bond distances ranging from 2.15–2.28 Å. In the tenth Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Dy–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ti–O bond distances ranging from 1.78–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and a cornercorner with one DyO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and an edgeedge with one ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra and an edgeedge with one ODy3Ti trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-674521
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; Dy2TiO5; Dy-O-Ti
OSTI Identifier:
1282514
DOI:
https://doi.org/10.17188/1282514

Citation Formats

The Materials Project. Materials Data on Dy2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282514.
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The Materials Project. Materials Data on Dy2TiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1282514
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The Materials Project. 2020. "Materials Data on Dy2TiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1282514. https://www.osti.gov/servlets/purl/1282514. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1282514,
title = {Materials Data on Dy2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten 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 2.17–2.69 Å. In the second 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 2.25–2.55 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.19–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.89 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.45 Å. In the sixth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Dy–O bond distances ranging from 2.29–2.55 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.80 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.96 Å. In the ninth Dy3+ site, Dy3+ is bonded to five O2- atoms to form distorted DyO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 56–78°. There are a spread of Dy–O bond distances ranging from 2.15–2.28 Å. In the tenth Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Dy–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ti–O bond distances ranging from 1.78–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and a cornercorner with one DyO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and an edgeedge with one ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra and an edgeedge with one ODy3Ti trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra.},
doi = {10.17188/1282514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1282514
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