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Title: Materials Data on Gd3NbO7 by Materials Project

Abstract

Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Gd–O bond distances ranging from 2.25–2.65 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Gd–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 GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-781897
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; Gd3NbO7; Gd-Nb-O
OSTI Identifier:
1307590
DOI:
https://doi.org/10.17188/1307590

Citation Formats

The Materials Project. Materials Data on Gd3NbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307590.
The Materials Project. Materials Data on Gd3NbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1307590
The Materials Project. 2020. "Materials Data on Gd3NbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1307590. https://www.osti.gov/servlets/purl/1307590. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1307590,
title = {Materials Data on Gd3NbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Gd–O bond distances ranging from 2.25–2.65 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Gd–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 GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1307590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}