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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbClF8 by Materials Project

SbClF8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one SbClF8 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.90 Å) and two longer (1.98 Å) Sb–F bond length. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.90 Å) and two longer (1.97 Å) Sb–F bond length. Cl is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.61–2.23 Å. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Sb and one Cl atom. In the sixth F site, F is bonded in a distorted bent 150 degrees geometry to one Sb and one Cl atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl3F2 by Materials Project

SbCl3F2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (1.91 Å) and two longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. 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 linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl3F2 by Materials Project

SbCl3F2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.91–2.13 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. 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 linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Cl5F4 by Materials Project

Sb6Cl14F11Sb2Cl6F5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Sb2Cl6F5 clusters and two Sb6Cl14F11 ribbons oriented in the (0, 0, 1) direction. In each Sb2Cl6F5 cluster, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are two shorter (1.96 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In each Sb6Cl14F11 ribbon, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.12 Å. In the second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to one Cl and three F atoms. The Sb–Cl bond length is 2.33 Å. There are a spread of Sb–F bond distances ranging from 2.13–2.39 Å. In the third Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.93–2.14 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a linear geometry to two Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Cl7F3 by Materials Project

Sb2Cl7F3 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two Sb2Cl7F3 clusters. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.91–2.11 Å. In the second Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 12°. All Sb–Cl bond lengths are 2.33 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Sb–F bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗