Materials Data on In12Ga4Ir2O15 by Materials Project

Abstract

(Ir)2InIn11Ga4O15 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of two indium, elemental molecules; four iridium atom molecules; and one In11Ga4O15 framework. In the In11Ga4O15 framework, there are six inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.23–2.45 Å. In the second In1+ site, In1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.40 Å. In the third In1+ site, In1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.42 Å. In the fourth In1+ site, In1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.31 Å. In the fifth In1+ site, In1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.23 Å) In–O bond lengths. In the sixth In1+ site, In1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both In–O bond lengths are 2.97 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three In1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to three In1+ and one Ga3+ atom to form corner-sharing OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three In1+ and one Ga3+ atom to form corner-sharing OIn3Ga tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In1+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three In1+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three In1+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two In1+ and one Ga3+ atom.