Materials Data on Ca2CeO4 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1300221· OSTI ID:1300221

The Materials Project

Ca2CeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ce4+ is bonded to six O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ce–O bond distances ranging from 2.23–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Ce4+ atom to form distorted corner-sharing OCa3Ce tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ce4+ 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: 1300221
• Report Number(s): mp-770977
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ca2CeO4
Ca-Ce-O