U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Ce3Si3O12F by Materials Project
Abstract
Ba2Ce3Si3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. Ce3+ is bonded to six O2- and one F1- atom to form CeO6F pentagonal bipyramids that share corners with six equivalent CeO6F pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.33–2.56 Å. The Ce–F bond length is 2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CeO6F pentagonal bipyramids and an edgeedge with one CeO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-42307
- 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-Ce-F-O-Si; Ba2Ce3Si3O12F; crystal structure
- OSTI Identifier:
- 1207986
- DOI:
- https://doi.org/10.17188/1207986
Citation Formats
Materials Data on Ba2Ce3Si3O12F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207986.
Materials Data on Ba2Ce3Si3O12F by Materials Project. United States. doi:https://doi.org/10.17188/1207986
2020.
"Materials Data on Ba2Ce3Si3O12F by Materials Project". United States. doi:https://doi.org/10.17188/1207986. https://www.osti.gov/servlets/purl/1207986. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1207986,
title = {Materials Data on Ba2Ce3Si3O12F by Materials Project},
abstractNote = {Ba2Ce3Si3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.03 Å. Ce3+ is bonded to six O2- and one F1- atom to form CeO6F pentagonal bipyramids that share corners with six equivalent CeO6F pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.33–2.56 Å. The Ce–F bond length is 2.51 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CeO6F pentagonal bipyramids and an edgeedge with one CeO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Ba2+, one Ce3+, and one Si4+ atom to form distorted edge-sharing OBa2CeSi tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Ce3+, and one Si4+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms.},
doi = {10.17188/1207986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}