Materials Data on InAs2NO7 by Materials Project

Abstract

(In2As4O13)2N2(NO)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules, two nitroxyl molecules, and one In2As4O13 framework. In the In2As4O13 framework, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.10–2.16 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.32 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one InO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one InO6 octahedra, a cornercorner with one AsO4 tetrahedra, and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the third As5+ site, As5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.66–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of As–O bond distances ranging from 1.69–1.85 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one As5+ atom.