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Title: Materials Data on Ce2Nb2S7O30 by Materials Project

Abstract

Ce2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.53 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.82–2.19 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are ten inequivalent O2-more » sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.« less

Publication Date:
Other Number(s):
mp-1199771
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; Ce2Nb2S7O30; Ce-Nb-O-S
OSTI Identifier:
1662539
DOI:
https://doi.org/10.17188/1662539

Citation Formats

The Materials Project. Materials Data on Ce2Nb2S7O30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662539.
The Materials Project. Materials Data on Ce2Nb2S7O30 by Materials Project. United States. doi:https://doi.org/10.17188/1662539
The Materials Project. 2020. "Materials Data on Ce2Nb2S7O30 by Materials Project". United States. doi:https://doi.org/10.17188/1662539. https://www.osti.gov/servlets/purl/1662539. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662539,
title = {Materials Data on Ce2Nb2S7O30 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.53 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.82–2.19 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of S–O bond distances ranging from 1.42–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.},
doi = {10.17188/1662539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}