Materials Data on K3SbN3(O3F)3 by Materials Project
K3SbN3(O3F)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.12 Å. There are a spread of K–F bond distances ranging from 2.77–3.09 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.88–3.11 Å. Both K–F bond lengths are 2.83 Å. Sb3+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. Both Sb–O bond lengths are 2.54 Å. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–F bond length. 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 two shorter (1.26 Å) and one longer (1.29 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 (1.26 Å) and one longer (1.28 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sb3+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb3+ atom.