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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 see-saw-like geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.05–2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.30 Å. In the third 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 2.16–2.70 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share an edgeedge with one TiO6 octahedra and an edgeedge with one TiO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.23–2.49 Å. In the fifth 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 2.20–2.74 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distancesmore » ranging from 2.18–2.53 Å. In the seventh 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 2.22–2.80 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 2.16–2.38 Å. In the ninth 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 2.17–2.63 Å. In the tenth 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 2.22–2.84 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four TiO6 octahedra and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.43 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ti–O bond distances ranging from 1.84–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.31 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, edges with four ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. 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 in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two 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, corners with two equivalent ODy3Ti trigonal pyramids, and edges with two ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ atoms. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra, edges with three ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share corners with five ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675882
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:
1282875
DOI:
https://doi.org/10.17188/1282875

Citation Formats

The Materials Project. Materials Data on Dy2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282875.
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The Materials Project. Materials Data on Dy2TiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1282875
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The Materials Project. 2020. "Materials Data on Dy2TiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1282875. https://www.osti.gov/servlets/purl/1282875. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1282875,
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 see-saw-like geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.05–2.23 Å. In the second Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 2.14–2.30 Å. In the third 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 2.16–2.70 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share an edgeedge with one TiO6 octahedra and an edgeedge with one TiO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.23–2.49 Å. In the fifth 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 2.20–2.74 Å. In the sixth 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 2.18–2.53 Å. In the seventh 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 2.22–2.80 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 2.16–2.38 Å. In the ninth 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 2.17–2.63 Å. In the tenth 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 2.22–2.84 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four TiO6 octahedra and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. In the second Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.43 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ti–O bond distances ranging from 1.84–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO5 square pyramids, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.31 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, edges with four ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. 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 in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two 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, corners with two equivalent ODy3Ti trigonal pyramids, and edges with two ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ atoms. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra, edges with three ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share corners with five ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms.},
doi = {10.17188/1282875},
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/10.17188/1282875
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