Materials Data on Ce3(Al2Si3)2 by Materials Project
Ce3Al4Si6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.05–3.11 Å. In the second Ce4+ site, Ce4+ is bonded to six equivalent Si4- atoms to form CeSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent CeSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ce–Si bond lengths are 3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form AlSi4 tetrahedra that share corners with three equivalent CeSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form AlSi4 tetrahedra that share corners with three equivalent CeSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent CeSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.40 Å. In the second Si4- site, Si4- is bonded to three equivalent Ce4+ and four Al3+ atoms to form distorted edge-sharing SiCe3Al4 pentagonal bipyramids. In the third Si4- site, Si4- is bonded to three equivalent Ce4+ and four Al3+ atoms to form a mixture of distorted edge and corner-sharing SiCe3Al4 pentagonal bipyramids.
- 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:
- 1203254
- Report Number(s):
- mp-29113
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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