Materials Data on In2AgSe3Br by Materials Project

AgIn2Se3Br 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 Br1- atom to form AgSe3Br trigonal pyramids that share corners with twelve InSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. All Ag–Se bond lengths are 2.62 Å. The Ag–Br bond length is 3.02 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 AgSe3Br trigonal pyramids and edges with six equivalent InSe4Br2 octahedra. All In–Se bond lengths are 2.80 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- and two equivalent Br1- atoms to form InSe4Br2 octahedra that share corners with six equivalent AgSe3Br trigonal pyramids and edges with six InSe6 octahedra. All In–Se bond lengths are 2.74 Å. Both In–Br bond lengths are 2.96 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three In3+ atoms. Br1- is bonded in a rectangular see-saw-like geometry to one Ag1+ and three equivalent In3+ atoms.

AgIn₂Se₃Br为尖晶石衍生型结构（spinel-derived structured），结晶于三方晶系R-3m空间群（trigonal R-3m space group）。该结构为三维框架结构。一价银离子(Ag1+)与三个等价的二价硒离子(Se2-)及一个一价溴离子(Br1-)配位，形成AgSe₃Br三角锥配位多面体，该多面体与十二个InSe₆八面体共顶角相连。共顶角八面体的倾斜角范围为46°~65°。所有Ag-Se键长均为2.62 埃(Å)，Ag-Br键长为3.02 埃(Å)。存在两个不等价的三价铟离子(In3+)位点：在第一个三价铟离子位点中，In3+与六个等价的Se2-配位，形成InSe₆八面体，该八面体与六个等价的AgSe₃Br三角锥共顶角相连，并与六个等价的InSe₄Br₂八面体共边相连；所有In-Se键长均为2.80 埃(Å)。在第二个三价铟离子位点中，In3+与四个等价的Se2-及两个等价的Br1-配位，形成InSe₄Br₂八面体，该八面体与六个等价的AgSe₃Br三角锥共顶角相连，并与六个InSe₆八面体共边相连；所有In-Se键长均为2.74 埃(Å)，两条In-Br键长均为2.96 埃(Å)。二价硒离子(Se2-)以畸变矩形跷跷板配位几何（distorted rectangular see-saw-like geometry）与一个Ag1+及三个In3+原子相连。一价溴离子(Br1-)以矩形跷跷板配位几何（rectangular see-saw-like geometry）与一个Ag1+及三个等价的In3+原子相连。