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Title: Materials Data on Ba9Nb10O30 by Materials Project

Abstract

Ba9Nb10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging frommore » 2.88–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. There are five inequivalent Nb+4.20+ sites. In the first Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the third Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.10 Å. In the fourth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.11 Å. In the fifth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Nb–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33581
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; Ba9Nb10O30; Ba-Nb-O
OSTI Identifier:
1206610
DOI:
10.17188/1206610

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba9Nb10O30 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206610.
Persson, Kristin, & Project, Materials. Materials Data on Ba9Nb10O30 by Materials Project. United States. doi:10.17188/1206610.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba9Nb10O30 by Materials Project". United States. doi:10.17188/1206610. https://www.osti.gov/servlets/purl/1206610. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206610,
title = {Materials Data on Ba9Nb10O30 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba9Nb10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eleven BaO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.95 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with ten BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.94 Å. There are five inequivalent Nb+4.20+ sites. In the first Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the second Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.04–2.10 Å. In the third Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.10 Å. In the fourth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Nb–O bond distances ranging from 2.03–2.11 Å. In the fifth Nb+4.20+ site, Nb+4.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.06 Å) and four longer (2.07 Å) Nb–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Nb+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Nb+4.20+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+4.20+ atoms.},
doi = {10.17188/1206610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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