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All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on Zn4CdS5 by Materials Project

CdZn4S5 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.52 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent CdS4 tetrahedra and corners with six ZnS4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Cd–S bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.39 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six CdS4 tetrahedra and corners with six equivalent ZnS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.38 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent CdS4 tetrahedra and corners with nine ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.41 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Zn–S bond lengths. There are ten 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 one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cd tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the seventh S2- site, S2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗