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Title: Materials Data on Gd2Nb2S7O30 by Materials Project

Abstract

Gd2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging frommore » 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the eighth O site, O is bonded in a distorted linear geometry to one Gd and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.« less

Publication Date:
Other Number(s):
mp-1201421
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; Gd2Nb2S7O30; Gd-Nb-O-S
OSTI Identifier:
1753706
DOI:
https://doi.org/10.17188/1753706

Citation Formats

The Materials Project. Materials Data on Gd2Nb2S7O30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753706.
The Materials Project. Materials Data on Gd2Nb2S7O30 by Materials Project. United States. doi:https://doi.org/10.17188/1753706
The Materials Project. 2020. "Materials Data on Gd2Nb2S7O30 by Materials Project". United States. doi:https://doi.org/10.17188/1753706. https://www.osti.gov/servlets/purl/1753706. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753706,
title = {Materials Data on Gd2Nb2S7O30 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the eighth O site, O is bonded in a distorted linear geometry to one Gd and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.},
doi = {10.17188/1753706},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}