Materials Data on NaSbNO4F3 by Materials Project

Abstract

NaSbNO4F3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaSbNO4F3 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.31–2.55 Å. Sb5+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.42 Å. There are a spread of Sb–F bond distances ranging from 1.96–2.02 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb5+ atom.