U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Ce2BiO12 by Materials Project
Abstract
Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.00 Å) and four longer (2.30 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ce–O bond distances ranging from 2.21–2.29 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CeO6 octahedra. The corner-sharing octahedral tiltmore »
- Publication Date:
- Other Number(s):
- mp-1228252
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Bi-Ce-O; Ba4Ce2BiO12; crystal structure
- OSTI Identifier:
- 1705916
- DOI:
- https://doi.org/10.17188/1705916
Citation Formats
Materials Data on Ba4Ce2BiO12 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1705916.
Materials Data on Ba4Ce2BiO12 by Materials Project. United States. doi:https://doi.org/10.17188/1705916
2019.
"Materials Data on Ba4Ce2BiO12 by Materials Project". United States. doi:https://doi.org/10.17188/1705916. https://www.osti.gov/servlets/purl/1705916. Pub date:Sat Jan 12 23:00:00 EST 2019
@article{osti_1705916,
title = {Materials Data on Ba4Ce2BiO12 by Materials Project},
abstractNote = {Ba4Ce2BiO12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six O atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.00 Å) and four longer (2.30 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ce–O bond distances ranging from 2.21–2.29 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Bi–O bond distances ranging from 2.09–2.22 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ba and one Ce atom. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Ce, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba and two Ce atoms.},
doi = {10.17188/1705916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}