Materials Data on In5Se5Cl by Materials Project
In5Se5Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.69 Å) and two longer (2.73 Å) In–Se bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a 2-coordinate geometry to five Se2- and three equivalent Cl1- atoms. There are a spread of In–Se bond distances ranging from 3.39–3.54 Å. There are two shorter (3.18 Å) and one longer (3.36 Å) In–Cl bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.67 Å) and two longer (2.72 Å) In–Se bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded to four Se2- and two equivalent Cl1- atoms to form edge-sharing InSe4Cl2 octahedra. There are a spread of In–Se bond distances ranging from 2.67–2.73 Å. Both In–Cl bond lengths are 2.98 Å. In the fifth In+2.20+ site, In+2.20+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.85 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to five In+2.20+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four In+2.20+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Cl1- is bonded in a 4-coordinate geometry to five In+2.20+ atoms.