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Title: Materials Data on Gd2ScNbO7 by Materials Project

Abstract

Gd2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 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 GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.11 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 GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00more » Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Sc3+, and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1224704
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; Gd2ScNbO7; Gd-Nb-O-Sc
OSTI Identifier:
1672878
DOI:
https://doi.org/10.17188/1672878

Citation Formats

The Materials Project. Materials Data on Gd2ScNbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672878.
The Materials Project. Materials Data on Gd2ScNbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1672878
The Materials Project. 2020. "Materials Data on Gd2ScNbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1672878. https://www.osti.gov/servlets/purl/1672878. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672878,
title = {Materials Data on Gd2ScNbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 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 GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.11 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 GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Sc3+, and one Nb5+ atom.},
doi = {10.17188/1672878},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}