Materials Data on CeZr6O14 by Materials Project
CeZr6O14 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.49 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.43 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Ce4+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ce4+ and two Zr4+ atoms to form OCe2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCe2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCe2Zr2 tetrahedra and edges with six OCeZr3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 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:
- 1290768
- Report Number(s):
- mp-757324
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CeZrO4 by Materials Project
Materials Data on CeZr7O16 by Materials Project