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DOE OSTI2020

Materials Data on ZnCdSe2 by Materials Project

CdZnSe2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Se2- is bonded to two equivalent Cd2+ and two equivalent Zn2+ atoms to form corner-sharing SeZn2Cd2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnCd3Se4 by Materials Project

Cd3ZnSe4 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 Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Cd–Se bond lengths are 2.68 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent CdSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. Se2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SeZnCd3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnCdSe2 by Materials Project

CdZnSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are three shorter (2.64 Å) and one longer (2.69 Å) Cd–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.55 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SeZnCd3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn4CdSe5 by Materials Project

CdZn4Se5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.67 Å) Cd–Se bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.52 Å) Zn–Se bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SeZnCd3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn3CdSe4 by Materials Project

CdZn3Se4 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 Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent ZnSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnCdSe2 by Materials Project

CdZnSe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Cd–Se bond lengths are 3.01 Å. Zn2+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Zn–Se bond lengths are 3.01 Å. Se2- is bonded in a body-centered cubic geometry to four equivalent Cd2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗