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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbBrF8 by Materials Project

SbBrF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two SbBrF8 ribbons oriented in the (0, 1, 0) direction. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.90 Å) and two longer (1.99 Å) Sb–F bond length. Br5+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (1.77 Å) and two longer (2.25 Å) Br–F bond lengths. There are four 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 distorted bent 150 degrees geometry to one Sb3+ and one Br5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3(BrF8)2 by Materials Project

Sb3F16(Br)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four Sb3F16 clusters. In each Sb3F16 cluster, there are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. In the second Sb2+ site, Sb2+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There is four shorter (1.89 Å) and two longer (2.02 Å) Sb–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2BrF15 by Materials Project

Sb2F11BrF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BrF4 clusters and four Sb2F11 clusters. In each BrF4 cluster, Br5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.74 Å) and two longer (1.80 Å) Br–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are eleven 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 distorted single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbBr5F6 by Materials Project

SbF6(Br)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty hydrobromic acid molecules and four SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are three 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. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2BrF15 by Materials Project

Sb2BrF15 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb2BrF15 ribbons oriented in the (2, 0, 1) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one BrF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sb–F bond distances ranging from 1.88–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one BrF6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. Br5+ is bonded to six F1- atoms to form distorted BrF6 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Br–F bond distances ranging from 1.75–2.29 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and one Br5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Br5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2BrF17 by Materials Project

Sb2F11BrF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BrF6 clusters and four Sb2F11 clusters. In each BrF6 cluster, Br is bonded in an octahedral geometry to six F atoms. There is two shorter (1.75 Å) and four longer (1.76 Å) Br–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. The F–Br bond length is 1.76 Å. In the second F site, F is bonded in a single-bond geometry to one Br atom. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven 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 Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb 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. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗