Materials Data on SbAsN(O2F)2 by Materials Project

Abstract

N2(SbAs(O2F)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one SbAs(O2F)2 sheet oriented in the (1, 0, 0) direction. In the SbAs(O2F)2 sheet, Sb3+ is bonded to three O2- and two F1- atoms to form SbO3F2 trigonal bipyramids that share corners with three equivalent AsO4 tetrahedra. There is one shorter (1.95 Å) and two longer (1.97 Å) Sb–O bond length. Both Sb–F bond lengths are 1.89 Å. As2+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent SbO3F2 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.63–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one As2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one As2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one As2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.