Materials Data on Ce3SiCl5O4 by Materials Project
Ce3SiO4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–Cl bond distances ranging from 2.91–3.33 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and six Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.61 Å. There are a spread of Ce–Cl bond distances ranging from 2.87–3.20 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to three O2- and seven Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.62 Å. There are a spread of Ce–Cl bond distances ranging from 2.98–3.34 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+, one Si4+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Ce3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.
- 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:
- 1656216
- Report Number(s):
- mp-1229323
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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