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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCdS2 by Materials Project

CdZnS2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CdS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3CdS4 by Materials Project

CdZn3S4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent ZnS4 tetrahedra. All Cd–S bond lengths are 2.54 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCdS2 by Materials Project

CdZnS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) Cd–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.42 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4CdS5 by Materials Project

CdZn4S5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with six equivalent CdS6 octahedra, and edges with six equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.71 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent CdS6 octahedra, corners with three equivalent ZnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (2.55 Å) and three longer (2.57 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–S bond lengths are 2.57 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cd2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SZn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six Zn2+ atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S2- site, S2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing SZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗