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Title: Materials Data on DyNbO4 by Materials Project

Abstract

DyNbO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Dy–O bond distances ranging from 2.19–2.43 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Dy–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There aremore » a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1298298
Report Number(s):
mp-768227
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; DyNbO4; Dy-Nb-O

Citation Formats

The Materials Project. Materials Data on DyNbO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298298.
The Materials Project. Materials Data on DyNbO4 by Materials Project. United States. https://doi.org/10.17188/1298298
The Materials Project. 2020. "Materials Data on DyNbO4 by Materials Project". United States. https://doi.org/10.17188/1298298. https://www.osti.gov/servlets/purl/1298298.
@article{osti_1298298,
title = {Materials Data on DyNbO4 by Materials Project},
author = {The Materials Project},
abstractNote = {DyNbO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of Dy–O bond distances ranging from 2.19–2.43 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two NbO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Dy–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 7–30°. There are a spread of Nb–O bond distances ranging from 1.84–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two DyO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with three DyO6 octahedra. The corner-sharing octahedra tilt angles range from 9–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the third O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Dy3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded to three Dy3+ and one Nb5+ atom to form a mixture of corner and edge-sharing ODy3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Nb5+ atoms.},
doi = {10.17188/1298298},
url = {https://www.osti.gov/biblio/1298298}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}