U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Ta2O7 by Materials Project
Abstract
Ba2Ta2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.60 Å) and two longer (2.78 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances rangingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-770239
- 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; Ba2Ta2O7; Ba-O-Ta
- OSTI Identifier:
- 1299615
- DOI:
- https://doi.org/10.17188/1299615
Citation Formats
The Materials Project. Materials Data on Ba2Ta2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1299615.
The Materials Project. Materials Data on Ba2Ta2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1299615
The Materials Project. 2020.
"Materials Data on Ba2Ta2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1299615. https://www.osti.gov/servlets/purl/1299615. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1299615,
title = {Materials Data on Ba2Ta2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Ta2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.60 Å) and two longer (2.78 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1299615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}