U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNb2Bi2O9 by Materials Project
Abstract
BaBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555867
- 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; BaNb2Bi2O9; Ba-Bi-Nb-O
- OSTI Identifier:
- 1269037
- DOI:
- https://doi.org/10.17188/1269037
Citation Formats
The Materials Project. Materials Data on BaNb2Bi2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269037.
The Materials Project. Materials Data on BaNb2Bi2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1269037
The Materials Project. 2020.
"Materials Data on BaNb2Bi2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1269037. https://www.osti.gov/servlets/purl/1269037. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269037,
title = {Materials Data on BaNb2Bi2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBi2Nb2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1269037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}