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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent AlS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.35 Å. Al3+ is bonded to six equivalent S2- atoms to form AlS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent AlS6 octahedra. All Al–S bond lengths are 2.43 Å. S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SAl3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with four equivalent AlS6 octahedra, corners with four equivalent AlS4 tetrahedra, edges with two equivalent AlS6 octahedra, and an edgeedge with one AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Zn–S bond distances ranging from 2.54–2.65 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS6 octahedra, corners with four equivalent ZnS6 octahedra, an edgeedge with one ZnS6 octahedra, and edges with two equivalent AlS6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are three shorter (2.25 Å) and one longer (2.27 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with four equivalent ZnS6 octahedra, corners with two equivalent AlS4 tetrahedra, edges with two equivalent ZnS6 octahedra, edges with two equivalent AlS6 octahedra, and edges with two equivalent AlS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Al–S bond distances ranging from 2.44–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three Al3+ atoms to form distorted corner-sharing SAl3Zn tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Al3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zn2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form distorted ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.19 Å) and one longer (3.12 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.40 Å) and three longer (2.61 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.20 Å) and three longer (2.34 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form distorted corner-sharing SAl3Zn tetrahedra. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight AlS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Al–S bond lengths are 2.28 Å. In the second Al3+ site, Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent AlS4 tetrahedra. All Al–S bond lengths are 2.27 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.25 Å) and one longer (2.60 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.55 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.30 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one ZnAl2S4 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.25 Å) and one longer (2.59 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.31 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.55 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with eight AlS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.19–2.37 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.18–2.39 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the third S2- site, S2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SAl2Zn2 tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlZn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.24 Å) and one longer (2.62 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.41 Å) and three longer (2.56 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.24 Å) and three longer (2.32 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2ZnS4 by Materials Project

ZnAl2S4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two ZnAl2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.26 Å) and one longer (2.57 Å) Zn–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent AlS4 tetrahedra, and edges with six equivalent AlS6 octahedra. There are three shorter (2.42 Å) and three longer (2.55 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent AlS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.26 Å) and three longer (2.31 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third S2- site, S2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form corner-sharing SAl3Zn tetrahedra. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗