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Title: Materials Data on Nb3Sb3O13 by Materials Project

Abstract

Sb3Nb3O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. There are two 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 six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are ninemore » inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220709
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb3Sb3O13; Nb-O-Sb
OSTI Identifier:
1744525
DOI:
https://doi.org/10.17188/1744525

Citation Formats

The Materials Project. Materials Data on Nb3Sb3O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744525.
The Materials Project. Materials Data on Nb3Sb3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1744525
The Materials Project. 2020. "Materials Data on Nb3Sb3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1744525. https://www.osti.gov/servlets/purl/1744525. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744525,
title = {Materials Data on Nb3Sb3O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb3Nb3O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. There are two 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 six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Sb+3.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb+3.67+ atoms.},
doi = {10.17188/1744525},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}