Materials Data on In3NF10 by Materials Project

Abstract

(In3F10)2N2 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In3F10 framework. In the In3F10 framework, there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra and corners with four InF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.10 Å) and four longer (2.11 Å) In–F bond lengths. In the second In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.10–2.23 Å. In the third In3+ site, In3+ is bonded to seven F1- atoms to form InF7 pentagonal bipyramids that share corners with two equivalent InF6 octahedra, corners with three equivalent InF7 pentagonal bipyramids, and an edgeedge with one InF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of In–F bond distances ranging from 2.09–2.23 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two In3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two In3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent In3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two In3+ atoms.