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Title: Materials Data on CsBa2Nb3O10 by Materials Project

Abstract

CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.26 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (2.05 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in amore » 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505814
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; CsBa2Nb3O10; Ba-Cs-Nb-O
OSTI Identifier:
1262773
DOI:
10.17188/1262773

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsBa2Nb3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262773.
Persson, Kristin, & Project, Materials. Materials Data on CsBa2Nb3O10 by Materials Project. United States. doi:10.17188/1262773.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsBa2Nb3O10 by Materials Project". United States. doi:10.17188/1262773. https://www.osti.gov/servlets/purl/1262773. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1262773,
title = {Materials Data on CsBa2Nb3O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.26 Å. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.07 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (2.05 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1262773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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