Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SbF6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbF6 by Materials Project

SbF6 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules and four Sb2F11 clusters. 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 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.04 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 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 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 bent 150 degrees geometry to two Sb atoms. 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 single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USb3O2F17 by Materials Project

USb3O2F17 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two USb3O2F17 ribbons oriented in the (0, 1, 0) direction. U6+ is bonded to two O2- and five F1- atoms to form distorted UO2F5 pentagonal bipyramids that share corners with five SbF6 octahedra. The corner-sharing octahedra tilt angles range from 1–38°. Both U–O bond lengths are 1.77 Å. There are a spread of U–F bond distances ranging from 2.35–2.45 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent UO2F5 pentagonal bipyramids. There are a spread of Sb–F bond distances ranging from 1.88–2.03 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 UO2F5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.88–2.14 Å. In the third Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and corners with two equivalent UO2F5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. There are seventeen 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 linear geometry to one U6+ and 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 distorted linear geometry to one U6+ and 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 bent 150 degrees geometry to one U6+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U6+ and 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. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Sb5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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 Sb5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSbF5 by Materials Project

MgSbF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of Mg–F bond distances ranging from 1.95–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to five F1- atoms to form MgF5 trigonal bipyramids that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Mg–F bond distances ranging from 1.95–2.13 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–F bond distances ranging from 2.16–2.34 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent SbF6 octahedra and corners with six MgF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–F bond distances ranging from 2.16–2.34 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Mg2+ and two Sb3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Sb3+ 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 MgSb3XeF23 by Materials Project

XeF5MgSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MgSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. All Xe–F bond lengths are 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MgSb3F18 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–F bond lengths. In the second Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Mg–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and 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 bent 150 degrees geometry to one Mg and 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 bent 150 degrees geometry to one Mg and 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 bent 150 degrees geometry to one Mg and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mg and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSb3XeF23 by Materials Project

XeF5NiSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one NiSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the NiSb3F18 framework, there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni site, Ni is bonded to six F atoms to form NiF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ni–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two NiF6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ni and 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 bent 150 degrees geometry to one Ni and 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 bent 150 degrees geometry to one Ni and 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 bent 150 degrees geometry to one Ni and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Ni and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb3XeF23 by Materials Project

XeF5CuSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CuSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CuSb3F18 framework, there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Cu–F bond distances ranging from 1.93–2.25 Å. In the second Cu site, Cu is bonded to six F atoms to form CuF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Cu–F bond distances ranging from 1.94–2.13 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CuF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Cu and 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 bent 150 degrees geometry to one Cu and 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 bent 150 degrees geometry to one Cu and 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 bent 150 degrees geometry to one Cu and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a linear geometry to one Cu and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSb3XeF23 by Materials Project

XeF5CoSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one CoSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the CoSb3F18 framework, there are two inequivalent Co sites. In the first Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Co–F bond distances ranging from 2.06–2.08 Å. In the second Co site, Co is bonded to six F atoms to form CoF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are four shorter (2.06 Å) and two longer (2.08 Å) Co–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.99 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two CoF6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and 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 bent 150 degrees geometry to one Co and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Co and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb3XeF23 by Materials Project

XeF5MnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MnSb3F18 framework, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the second Mn site, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 15–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mn and 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 bent 150 degrees geometry to one Mn and 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 bent 150 degrees geometry to one Mn and 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 bent 150 degrees geometry to one Mn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb3XeF23 by Materials Project

XeF5ZnSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one ZnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the ZnSb3F18 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Zn–F bond distances ranging from 2.05–2.09 Å. In the second Zn site, Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are two shorter (2.07 Å) and four longer (2.08 Å) Zn–F bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–34°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Zn and 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 bent 150 degrees geometry to one Zn and 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 bent 150 degrees geometry to one Zn and 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 bent 150 degrees geometry to one Zn and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Zn and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSb2F12 by Materials Project

Ag(SbF6)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ag(SbF6)2 sheet oriented in the (0, 0, 1) direction. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Ag–F bond distances ranging from 2.16–2.56 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and 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. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb11F43 by Materials Project

Sb10F37SbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Sb10F37 clusters and two SbF6 clusters. In each Sb10F37 cluster, there are five inequivalent Sb+3.91+ sites. In the first Sb+3.91+ site, Sb+3.91+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.27 Å. In the second Sb+3.91+ site, Sb+3.91+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.52 Å. In the third Sb+3.91+ site, Sb+3.91+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one SbF6 octahedra and a cornercorner with one SbF5 square pyramid. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.93–2.47 Å. In the fourth Sb+3.91+ site, Sb+3.91+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.99 Å. In the fifth Sb+3.91+ site, Sb+3.91+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to two Sb+3.91+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Sb+3.91+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to two Sb+3.91+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Sb+3.91+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+3.91+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.91+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+3.91+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+3.91+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+3.91+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In each SbF6 cluster, Sb+3.91+ 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. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+3.91+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7F29 by Materials Project

Sb7F29 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb7F29 ribbons oriented in the (1, 0, 0) direction. there are seven inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form distorted corner-sharing SbF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of Sb–F bond distances ranging from 1.89–2.34 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.89–2.02 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. There are a spread of Sb–F bond distances ranging from 1.88–2.03 Å. In the fifth Sb+4.14+ site, Sb+4.14+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.34 Å. In the sixth Sb+4.14+ site, Sb+4.14+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.72 Å. In the seventh Sb+4.14+ site, Sb+4.14+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. There are twenty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.14+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb+4.14+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the tenth F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.14+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.14+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.14+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.14+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to two Sb+4.14+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.14+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2(XeF5)4 by Materials Project

CuSb(Xe2F7)2SbF6 crystallizes in the tetragonal I-4 space group. The structure is one-dimensional and consists of two SbF6 clusters and two CuSb(Xe2F7)2 ribbons oriented in the (0, 0, 1) direction. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are two 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 each CuSb(Xe2F7)2 ribbon, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.18 Å) Xe–F bond lengths. Cu is bonded to six F atoms to form CuF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.30 Å) Cu–F bond lengths. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cu atom. In the second F site, F is bonded in a single-bond geometry to one Xe 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 linear geometry to one Cu and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and two Xe4Au clusters. In two of the Sb2F11 clusters, 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 31°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 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 31°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 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 bent 150 degrees geometry to two Sb atoms. 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 single-bond geometry to one Sb atom. In two of the Sb2F11 clusters, 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 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.12 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 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.05 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. In each Xe4Au cluster, there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.81 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the fourth Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. Au is bonded in a 5-coordinate geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2SeI2F11 by Materials Project

Sb2SeI2F11 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Sb2SeI2F11 ribbons oriented in the (1, 0, 0) direction. there are four 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 20°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 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 27°. There are five shorter (1.90 Å) and one longer (2.11 Å) Sb–F bond lengths. In the third Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. In the fourth Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 4-coordinate geometry to one Se1-, two I2+, and two F1- atoms. The Se–Se bond length is 2.96 Å. There are one shorter (2.47 Å) and one longer (2.49 Å) Se–I bond lengths. There are one shorter (2.96 Å) and one longer (3.07 Å) Se–F bond lengths. In the second Se1- site, Se1- is bonded in a 8-coordinate geometry to one Se1-, two I2+, and five F1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Se–I bond lengths. There are a spread of Se–F bond distances ranging from 2.93–3.61 Å. There are four inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the second I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the third I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. In the fourth I2+ site, I2+ is bonded in a single-bond geometry to one Se1- atom. There are twenty-two 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+ and one Se1- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one Se1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ and one Se1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and two Se1- atoms. 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 single-bond geometry to one Sb4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and two Se1- atoms. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the twenty-second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSb5OF28 by Materials Project

(CdSb5F28)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two CdSb5F28 ribbons oriented in the (1, 0, 0) direction. In each CdSb5F28 ribbon, Cd is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Cd–F bond distances ranging from 2.33–2.68 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 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 34°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. In the fourth Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sb–F bond distances ranging from 1.88–2.11 Å. In the fifth Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.88–2.05 Å. There are twenty-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 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 bent 150 degrees geometry to one Cd and 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 bent 150 degrees geometry to one Cd and one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Cd and 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. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the nineteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Cd and one Sb atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the twenty-fifth F site, F is bonded in a distorted linear geometry to one Cd and one Sb atom. In the twenty-sixth F site, F is bonded in a bent 120 degrees geometry to one Cd and one Sb atom. In the twenty-seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiSb3F20 by Materials Project

BiSb3F20 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two BiSb3F20 clusters. Bi5+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.00 Å) and two longer (2.23 Å) Bi–F bond lengths. 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 8°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one BiF6 octahedra and a cornercorner with one SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Sb–F bond distances ranging from 1.87–2.09 Å. There are ten 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. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ 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 linear geometry to one Bi5+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. 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 Bi5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗