Materials Data on In2AgSe3Cl by Materials Project

AgIn2Se3Cl is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to three equivalent Se2- and one Cl1- atom to form AgSe3Cl trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. All Ag–Se bond lengths are 2.61 Å. The Ag–Cl bond length is 2.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six equivalent InSe4Cl2 octahedra. All In–Se bond lengths are 2.78 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Cl1- atoms to form InSe4Cl2 octahedra that share corners with six equivalent AgSe3Cl trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Cl bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.

AgIn₂Se₃Cl为尖晶石衍生（spinel-derived）结构，结晶于三方晶系R-3m空间群，其结构为三维晶体结构。银(I)阳离子与三个等价的硒(II)阴离子及一个氯阴离子配位，形成AgSe₃Cl三角锥（trigonal pyramids）结构基元，该三角锥与十二个InSe₆八面体（octahedra）共顶点。共顶点的八面体倾斜角范围为49°~63°。所有Ag-Se键长均为2.61 Å，Ag-Cl键长为2.92 Å。该晶体存在两个不等价的铟(III)阳离子位点，在第一个铟(III)阳离子位点中，铟(III)与六个等价的硒(II)阴离子配位，形成InSe₆八面体结构基元，该八面体与六个等价的AgSe₃Cl三角锥共顶点，同时与六个等价的InSe₄Cl₂八面体共边，所有In-Se键长均为2.78 Å。在第二个铟(III)阳离子位点中，铟(III)与四个等价的硒(II)阴离子及两个等价的氯阴离子配位，形成InSe₄Cl₂八面体结构基元，该八面体与六个等价的AgSe₃Cl三角锥共顶点，同时与六个InSe₆八面体共边，所有In-Se键长均为2.74 Å，In-Cl键长均为2.87 Å。硒(II)阴离子采取畸变矩形跷跷板型配位几何（distorted rectangular see-saw-like geometry），与一个银(I)阳离子及三个铟(III)阳离子成键；氯阴离子同样采取畸变矩形跷跷板型配位几何，与一个银(I)阳离子及三个等价的铟(III)阳离子成键。