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Title: Materials Data on Dy2ScNbO7 by Materials Project

Abstract

Dy2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.58 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.53 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.10 Å) and four longer (2.12 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. There are four shorter (1.99more » Å) and two longer (2.02 Å) Nb–O bond lengths. There are four 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 and an edgeedge with one ODy2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Sc3+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1225349
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; Dy2ScNbO7; Dy-Nb-O-Sc
OSTI Identifier:
1744636
DOI:
https://doi.org/10.17188/1744636

Citation Formats

The Materials Project. Materials Data on Dy2ScNbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744636.
The Materials Project. Materials Data on Dy2ScNbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1744636
The Materials Project. 2020. "Materials Data on Dy2ScNbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1744636. https://www.osti.gov/servlets/purl/1744636. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744636,
title = {Materials Data on Dy2ScNbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.58 Å. In the second Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.53 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.10 Å) and four longer (2.12 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–53°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. There are four 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 and an edgeedge with one ODy2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Sc3+, and one Nb5+ atom.},
doi = {10.17188/1744636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}