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DOE OSTI2020

Materials Data on Al2ZnSe4 by Materials Project

ZnAl2Se4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with eight AlSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Al–Se bond lengths are 2.42 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent AlSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al2ZnSe4 by Materials Project

ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SeAl2Zn2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al2ZnSe4 by Materials Project

ZnAl2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent AlSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.49 Å. Al3+ is bonded to six equivalent Se2- atoms to form AlSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent AlSe6 octahedra. All Al–Se bond lengths are 2.58 Å. Se2- is bonded to one Zn2+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeAl3Zn trigonal pyramids.

36 MATERIALS SCIENCE↗