Materials Data on Ca3CdO4 by Materials Project
Ca3CdO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.38 Å) and four longer (2.39 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–O bond lengths are 2.41 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cd2+ atom to form a mixture of corner and edge-sharing OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cd2+ atoms to form OCa4Cd2 octahedra that share corners with six equivalent OCa4Cd2 octahedra and edges with twelve OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1289886
- Report Number(s):
- mp-755287
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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