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Materials Data on SbS2NF6 by Materials Project

NS2SbF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NS2 clusters and two SbF6 clusters. In each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.49 Å. S2- is bonded in a distorted single-bond geometry to one N5+ atom. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on SbSNF5 by Materials Project

NSSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four SbF5 ribbons oriented in the (1, 0, 0) direction. In each SbF5 ribbon, there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.00 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.76 Å. There are twenty 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. In the third F1- site, F1- is bonded in a single-bond geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Sb3+ atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Sb2SNF11 by Materials Project

Sb2NSF11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. S2- is bonded in a 1-coordinate geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 2.51–2.78 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb4+ and one S2- atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one S2- atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Sb4+ and one S2- atom.

36 MATERIALS SCIENCE↗

Materials Data on SbSNF6 by Materials Project

SbNSF6 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four SbNSF6 ribbons oriented in the (0, 1, 0) direction. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.43 Å. S2- is bonded in a 1-coordinate geometry to one N5+ and two F1- atoms. There are one shorter (2.56 Å) and one longer (2.58 Å) S–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗