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DOE OSTI2020

Materials Data on SbIF5 by Materials Project

SbF6Sb3(IF7)2(I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four Sb3(IF7)2 clusters, and four SbF6 clusters. In each Sb3(IF7)2 cluster, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 4-coordinate geometry to four F atoms. There are two shorter (1.97 Å) and two longer (2.27 Å) Sb–F bond lengths. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.01 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.66 Å. In the second I site, I is bonded in a 1-coordinate geometry to one F atom. The I–F bond length is 2.65 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb and one I 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 and one I 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 bent 150 degrees geometry to two Sb atoms. 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 bent 150 degrees geometry to two Sb atoms. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2IF15 by Materials Project

Sb2F11IF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four IF4 clusters and four Sb2F11 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one I5+ 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 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 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 26°. There are a spread of Sb–F bond distances ranging from 1.88–2.08 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 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 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 distorted single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted 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 bent 150 degrees geometry to two Sb5+ atoms.

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 NbSbF10 by Materials Project

NbSbF10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two NbSbF10 ribbons oriented in the (1, 0, 0) direction. Nb5+ is bonded to six F1- atoms to form distorted NbF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.85–2.21 Å. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sb–F bond distances ranging from 1.88–2.02 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ 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 distorted linear geometry to one Nb5+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2F7 by Materials Project

Sb2F7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two SbF6 clusters and one Sb3F8 ribbon oriented in the (0, 1, 0) 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 four 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 Sb3F8 ribbon, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted square pyramidal geometry to five F atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.38 Å. In the second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.26 Å. There are five 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 distorted bent 150 degrees geometry to two Sb atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent 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 bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXe2F9 by Materials Project

Xe2F3SbF6 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four SbF6 clusters and four Xe2F3 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. There are six 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 each Xe2F3 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.21 Å) Xe–F bond lengths. There are three 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 bent 150 degrees geometry to two Xe atoms. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbClF10 by Materials Project

SbF6ClF4 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four ClF4 clusters and four SbF6 clusters. In each ClF4 cluster, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Cl–F bond distances ranging from 1.59–1.67 Å. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. There are five 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbKr3F11 by Materials Project

Kr2F3KrF2SbF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Kr2F3 clusters, two KrF2 clusters, and two SbF6 clusters. In each Kr2F3 cluster, there are two inequivalent Kr sites. In the first Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.85 Å) and one longer (2.09 Å) Kr–F bond length. In the second Kr site, Kr is bonded in a linear geometry to two F atoms. There is one shorter (1.86 Å) and one longer (2.08 Å) Kr–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Kr atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Kr atoms. In the third F site, F is bonded in a single-bond geometry to one Kr atom. In each KrF2 cluster, Kr is bonded in a linear geometry to two equivalent F atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Kr–F bond length. F is bonded in a single-bond geometry to one Kr atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. There are six 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.

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 SbIF10 by Materials Project

SbF6IF4 is gamma CuTi structured and crystallizes in the orthorhombic Ibca space group. The structure is zero-dimensional and consists of eight IF4 clusters and eight SbF6 clusters. In each IF4 cluster, I5+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) I–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.90 Å) and four longer (1.94 Å) Sb–F bond length. There are four 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 Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbF6 by Materials Project

LiSbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Li–F bond lengths are 2.07 Å. Sb5+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sb–F bond lengths are 1.92 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(OF3)2 by Materials Project

SbF6O2 crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen water molecules and eight SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six equivalent F atoms. All Sb–F bond lengths are 1.93 Å. F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2N5F11 by Materials Project

(N2)5(Sb2F11)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2 clusters and eight Sb2F11 clusters. In each N2 cluster, there are four inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 120 degrees geometry to two N+0.20+ atoms. Both N–N bond lengths are 1.28 Å. In the second N+0.20+ site, N+0.20+ is bonded in a single-bond geometry to one N+0.20+ atom. The N–N bond length is 1.13 Å. In the third N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. The N–N bond length is 1.13 Å. In the fourth N+0.20+ site, N+0.20+ is bonded in a distorted linear geometry to two N+0.20+ atoms. 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 26°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 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 26°. 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 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 bent 150 degrees 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 SbXe2OF15 by Materials Project

XeF5XeOF4SbF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SbF6 clusters, two XeF5 clusters, and two XeOF4 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted 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 each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.98 Å. There are three 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 each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. All Xe–F bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Xe atom. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe(IF2)3 by Materials Project

SbTe(IF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with two equivalent TeI3F2 square pyramids. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. Te4+ is bonded to three I1- and two F1- atoms to form TeI3F2 square pyramids that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are two shorter (2.70 Å) and one longer (2.71 Å) Te–I bond lengths. There are one shorter (2.88 Å) and one longer (2.95 Å) Te–F bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.06 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The I–F bond length is 3.05 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Te4+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.51–3.75 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+, one Te4+, and one I1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and two equivalent I1- atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two I1- atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4IrC5ClO5F22 by Materials Project

IrCl(CO)5(Sb2F11)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, two IrCl clusters, and four Sb2F11 clusters. In each IrCl cluster, Ir5+ is bonded in a single-bond geometry to one Cl1- atom. The Ir–Cl bond length is 2.37 Å. Cl1- is bonded in a distorted single-bond geometry to one Ir5+ atom. In each Sb2F11 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 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 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 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven 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 single-bond geometry to one Sb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb2+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4RuC6(O3F11)2 by Materials Project

Ru(CO)6(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two ruthenium molecules, and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ 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 1.89–2.11 Å. In the second Sb+1.50+ site, Sb+1.50+ 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 1.89–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+1.50+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2F11 by Materials Project

CsSb2F11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.65 Å. 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 35°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 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 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗