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Title: Materials Data on Dy2TiO5 by Materials Project

Abstract

Dy2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent DyO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Dy–O bond distances ranging from 2.19–2.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent DyO6 pentagonal pyramids, and edges with six equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share a cornercorner with one ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, edges with two equivalent ODy2Ti2 tetrahedra, and edges with two equivalentmore » ODy3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with two equivalent ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four equivalent ODy3Ti trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-756750
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; Dy2TiO5; Dy-O-Ti
OSTI Identifier:
1290616
DOI:
10.17188/1290616

Citation Formats

The Materials Project. Materials Data on Dy2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290616.
The Materials Project. Materials Data on Dy2TiO5 by Materials Project. United States. doi:10.17188/1290616.
The Materials Project. 2020. "Materials Data on Dy2TiO5 by Materials Project". United States. doi:10.17188/1290616. https://www.osti.gov/servlets/purl/1290616. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1290616,
title = {Materials Data on Dy2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent DyO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Dy–O bond distances ranging from 2.19–2.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent DyO6 pentagonal pyramids, and edges with six equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share a cornercorner with one ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, edges with two equivalent ODy2Ti2 tetrahedra, and edges with two equivalent ODy3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with two equivalent ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four equivalent ODy3Ti trigonal pyramids.},
doi = {10.17188/1290616},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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