Materials Data on InH7N2OF4 by Materials Project

Abstract

NH2NH3InH2OF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one InH2OF4 framework. In the InH2OF4 framework, In3+ is bonded to one O2- and six F1- atoms to form edge-sharing InOF6 pentagonal bipyramids. The In–O bond length is 2.20 Å. There are a spread of In–F bond distances ranging from 2.08–2.22 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.56 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.61 Å. O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one In3+ and one H1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one In3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent In3+ atoms.