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Title: Materials Data on NbSb3O8 by Materials Project

Abstract

NbSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent SbO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. Theremore » are a spread of Sb–O bond distances ranging from 2.06–2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1220489
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; NbSb3O8; Nb-O-Sb
OSTI Identifier:
1685807
DOI:
https://doi.org/10.17188/1685807

Citation Formats

The Materials Project. Materials Data on NbSb3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1685807.
The Materials Project. Materials Data on NbSb3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1685807
The Materials Project. 2020. "Materials Data on NbSb3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1685807. https://www.osti.gov/servlets/purl/1685807. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1685807,
title = {Materials Data on NbSb3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {NbSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent SbO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Sb–O bond distances ranging from 2.06–2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms.},
doi = {10.17188/1685807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}