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Title: Materials Data on Ba3Nb6(Si2O13)2 by Materials Project

Abstract

Ba3Nb6Si4O26 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.19 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourthmore » O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-6101
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; Ba3Nb6(Si2O13)2; Ba-Nb-O-Si
OSTI Identifier:
1277669
DOI:
https://doi.org/10.17188/1277669

Citation Formats

The Materials Project. Materials Data on Ba3Nb6(Si2O13)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277669.
The Materials Project. Materials Data on Ba3Nb6(Si2O13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1277669
The Materials Project. 2020. "Materials Data on Ba3Nb6(Si2O13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1277669. https://www.osti.gov/servlets/purl/1277669. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1277669,
title = {Materials Data on Ba3Nb6(Si2O13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Nb6Si4O26 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.19 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.95–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Nb5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1277669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}