Materials Data on In2As2Cl2O5 by Materials Project
In2As2O5Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2As2O5Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- and one Cl1- atom to form distorted InClO5 octahedra that share corners with three equivalent InCl2O4 octahedra and an edgeedge with one InClO5 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. The In–Cl bond length is 2.51 Å. In the second In3+ site, In3+ is bonded to four O2- and two Cl1- atoms to form distorted InCl2O4 octahedra that share corners with three equivalent InClO5 octahedra and an edgeedge with one InCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of In–O bond distances ranging from 2.17–2.26 Å. There are one shorter (2.46 Å) and one longer (2.73 Å) In–Cl bond lengths. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.94 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two In3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.