Materials Data on NaSbCO2F3 by Materials Project

Abstract

NaCSbO2F3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.26–2.40 Å. In the second Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.52 Å. There are a spread of Na–F bond distances ranging from 2.25–2.38 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom.