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Materials Data on Sb4O5F2 by Materials Project

Sb4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Sb4O5F2 ribbon oriented in the (0, 1, 0) direction. there are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.09–2.67 Å. The Sb–F bond length is 2.63 Å. In the second Sb3+ site, Sb3+ is bonded to four O2- and one F1- atom to form distorted corner-sharing SbO4F square pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.70 Å. The Sb–F bond length is 2.10 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.31 Å. The Sb–F bond length is 2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.32 Å. In the fifth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.27 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.03 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. The Sb–F bond length is 2.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. The Sb–F bond length is 2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Sb4O5F2 by Materials Project

Sb4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4O5F2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Sb–O bond lengths are 2.02 Å. There are one shorter (2.02 Å) and one longer (2.57 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.08 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.98–2.19 Å. The Sb–F bond length is 2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. There are two 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 3-coordinate geometry to three Sb3+ atoms.

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Materials Data on Sb7(O2F3)3 by Materials Project

SbF3(SbOF)6 crystallizes in the orthorhombic Aem2 space group. The structure is one-dimensional and consists of two SbF3 ribbons oriented in the (1, 0, 0) direction and eight SbOF ribbons oriented in the (1, 0, 0) and (0, 0, 1) directions. In each SbF3 ribbon, Sb3+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.59 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In four of the SbOF ribbons, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. The Sb–F bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In four of the SbOF ribbons, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. There are one shorter (2.03 Å) and one longer (2.44 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.08 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are two 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 distorted single-bond geometry to one Sb3+ atom.

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Materials Data on Sb5O7F by Materials Project

Sb5O7F is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.63 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.54 Å. The Sb–F bond length is 2.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.10 Å. The Sb–F bond length is 2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms.

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Materials Data on Sb8O11F2 by Materials Project

Sb8O11F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb8O11F2 sheet oriented in the (1, 0, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There is one shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. The Sb–F bond length is 2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.

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Materials Data on SbOF by Materials Project

SbOF crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and one F1- atom. There are one shorter (1.97 Å) and one longer (2.03 Å) Sb–O bond lengths. The Sb–F bond length is 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two F1- atoms. There is one shorter (1.98 Å) and one longer (2.00 Å) Sb–O bond length. There are one shorter (2.01 Å) and one longer (2.67 Å) Sb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. There are two 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 distorted single-bond geometry to two Sb3+ atoms.

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Materials Data on Sb6O5F8 by Materials Project

Sb6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb6O5F8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. Both Sb–O bond lengths are 2.08 Å. The Sb–F bond length is 2.01 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.16 Å. There are a spread of Sb–F bond distances ranging from 2.02–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.68 Å. There are one shorter (2.04 Å) and one longer (2.59 Å) Sb–F bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.00 Å) and one longer (2.20 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.21–2.42 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.46 Å. The Sb–F bond length is 2.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.01 Å) and one longer (2.15 Å) Sb–O bond lengths. There are one shorter (2.13 Å) and one longer (2.17 Å) Sb–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two Sb3+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms.

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Materials Data on SbOF by Materials Project

SbOF crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SbOF ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three equivalent O2- and one F1- atom. There are one shorter (2.03 Å) and two longer (2.19 Å) Sb–O bond lengths. The Sb–F bond length is 2.00 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.

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Materials Data on SbOF3 by Materials Project

SbOF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbOF3 clusters. Sb5+ is bonded to two equivalent O2- and three F1- atoms to form edge-sharing SbO2F3 trigonal bipyramids. There is one shorter (1.96 Å) and one longer (2.02 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.88–1.90 Å. O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. 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.

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Materials Data on SbOF by Materials Project

SbOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.26 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (1.99 Å) and one longer (2.07 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.38 Å) Sb–F bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.30 Å) Sb–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three 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 120 degrees geometry to two Sb3+ atoms.

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Materials Data on SbOF by Materials Project

SbOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sb3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Sb–O bond lengths are 2.30 Å. All Sb–F bond lengths are 2.55 Å. O2- is bonded to four equivalent Sb3+ atoms to form distorted OSb4 tetrahedra that share corners with four equivalent OSb4 tetrahedra, corners with twelve equivalent FSb4 tetrahedra, edges with two equivalent FSb4 tetrahedra, and edges with four equivalent OSb4 tetrahedra. F1- is bonded to four equivalent Sb3+ atoms to form distorted FSb4 tetrahedra that share corners with four equivalent FSb4 tetrahedra, corners with twelve equivalent OSb4 tetrahedra, edges with two equivalent OSb4 tetrahedra, and edges with four equivalent FSb4 tetrahedra.

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Materials Data on Sb5O7F by Materials Project

Sb5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Sb5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. The Sb–F bond length is 2.12 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on SbOF3 by Materials Project

SbOF3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two SbOF3 sheets oriented in the (0, 0, 1) direction. Sb5+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sb–O bond lengths are 1.90 Å. There is two shorter (1.89 Å) and two longer (2.07 Å) Sb–F bond length. O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sb3O4F by Materials Project

Sb3O4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. The Sb–F bond length is 2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.29 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a linear geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on SbOF6 by Materials Project

(SbF6)2O2 is Tetraauricupride structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of eight 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↗