Materials Data on Ce4Y2O11 by Materials Project
Ce4Y2O11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.48 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.40 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form distorted OCe2Y2 tetrahedra that share corners with fourteen OCe4 tetrahedra and edges with five OCe2Y2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form OCe2Y2 tetrahedra that share corners with twelve OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe2Y2 tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.
- 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:
- 1291654
- Report Number(s):
- mp-760491
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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