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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaCdO2 by Materials Project

CaCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCa2Cd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cd2+ atoms to form OCa4Cd2 octahedra that share corners with six equivalent OCa4Cd2 octahedra and edges with twelve OCa2Cd4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd3O4 by Materials Project

CaCd3O4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.39 Å) and two longer (2.40 Å) Ca–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cd–O bond lengths are 2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.40 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Cd2+ atoms to form a mixture of edge and corner-sharing OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Cd2+ atoms to form OCa2Cd4 octahedra that share corners with six equivalent OCa2Cd4 octahedra and edges with twelve OCaCd5 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗