Materials Data on In2Se2O7 by Materials Project

Abstract

In2Se2O7 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.11–2.33 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of In–O bond distances ranging from 2.12–2.46 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of In–O bond distances ranging from 2.07–2.31 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three In3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.