Materials Data on Li3SbN3(O3F)3 by Materials Project

Abstract

Li3SbN3(O3F)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two Li3SbN3(O3F)3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.74 Å. There are one shorter (2.03 Å) and one longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.04 Å) and one longer (2.14 Å) Li–O bond lengths. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.49 Å. There are one shorter (1.94 Å) and two longer (2.07 Å) Sb–F bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Li1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.