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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgZn3S4 by Materials Project

MgZn3S4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with two equivalent MgS6 octahedra, and edges with ten ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–S bond lengths are 2.60 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 MgS6 octahedra, corners with three equivalent ZnS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with nine ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Zn–S bond distances ranging from 2.53–2.58 Å. In the second Zn2+ site, Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with six equivalent ZnS6 octahedra, edges with four equivalent MgS6 octahedra, and edges with eight ZnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.56 Å) and two longer (2.57 Å) Zn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and five Zn2+ atoms to form a mixture of edge and corner-sharing SMgZn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to two equivalent Mg2+ and four Zn2+ atoms to form a mixture of edge and corner-sharing SMg2Zn4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZnS2 by Materials Project

ZnMgS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Mg–S bond lengths are 2.45 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 MgS4 tetrahedra. All Zn–S bond lengths are 2.38 Å. S2- is bonded to two equivalent Mg2+ and two equivalent Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn3S4 by Materials Project

MgZn3S4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ZnS4 tetrahedra. All Mg–S bond lengths are 2.44 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. S2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn3S4 by Materials Project

MgZn3S4 is Chalcopyrite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are a spread of Mg–S bond distances ranging from 2.42–2.46 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent MgS4 tetrahedra and corners with ten ZnS4 tetrahedra. There are one shorter (2.37 Å) and three longer (2.38 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Mg2+ and two Zn2+ atoms to form corner-sharing SMg2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra.

36 MATERIALS SCIENCE↗