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.

ZnAl₂S₄具有类尖晶石结构，结晶于正交晶系Pnma空间群（orthorhombic Pnma space group）。该结构为三维结构。锌离子（Zn²+）与六个硫离子（S²-）配位形成ZnS₆八面体（octahedra），该八面体分别与四个等价的ZnS₆八面体共角、四个等价的AlS₆八面体共角、四个等价的AlS₄四面体（tetrahedra）共角，同时与两个等价的AlS₆八面体共边，以及与一个AlS₄四面体共边。共角八面体的倾斜角范围为49°~51°。Zn–S键的键长分布在2.54~2.65 Å之间。体系中存在两个不等价的铝离子（Al³+）位点。在第一个Al³+位点中，Al³+与四个S²-配位形成AlS₄四面体，该四面体分别与两个等价的AlS₆八面体共角、四个等价的ZnS₆八面体共角，与一个ZnS₆八面体共边，同时与两个等价的AlS₆八面体共边。此类共角八面体的倾斜角范围为60°~67°。该位点的Al–S键包含三个较短键长（2.25 Å）与一个较长键长（2.27 Å）。在第二个Al³+位点中，Al³+与六个S²-配位形成AlS₆八面体，该八面体分别与四个等价的ZnS₆八面体共角、两个等价的AlS₄四面体共角，与两个等价的ZnS₆八面体共边、两个等价的AlS₆八面体共边，以及与两个等价的AlS₄四面体共边。共角八面体的倾斜角范围为49°~51°。该位点的Al–S键长分布在2.44~2.46 Å之间。体系中存在三个不等价的硫离子（S²-）位点。在第一个S²-位点中，S²-与一个Zn²+和三个Al³+配位，形成畸变的共角SAl₃Zn四面体。在第二个S²-位点中，S²-以矩形跷跷板型配位几何与一个Zn²+和三个Al³+结合。在第三个S²-位点中，S²-以畸变矩形跷跷板型配位几何与两个等价的Zn²+和两个Al³+结合。