Materials Data on Ce3Si2BO10 by Materials Project
Ce3BSi2O10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.66 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.76 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.70 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one B3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1270123
- Report Number(s):
- mp-558019
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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