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DOE OSTI2020

Materials Data on Sb3O2F5 by Materials Project

Sb3O2F5 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sb3O2F5 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.97 Å) and two longer (2.14 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.00 Å. There are a spread of Sb–F bond distances ranging from 1.98–2.37 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.06–2.29 Å. The Sb–F bond length is 1.99 Å. 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 3-coordinate geometry to three Sb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate 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. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ 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 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 three O2- and one F1- atom. There are two shorter (2.04 Å) and one longer (2.33 Å) Sb–O bond lengths. The Sb–F bond length is 2.07 Å. In the second 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 2.03–2.36 Å. The Sb–F bond length is 1.99 Å. There are two 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 3-coordinate 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 single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2F by Materials Project

SbO2F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sb5+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing SbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There is two shorter (1.94 Å) and two longer (1.95 Å) Sb–O bond length. There are one shorter (2.11 Å) and one longer (2.16 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 Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2F by Materials Project

SbO2F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb5+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing SbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There is two shorter (1.95 Å) and two longer (1.96 Å) Sb–O bond length. Both Sb–F bond lengths are 2.10 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. F1- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O7F by Materials Project

Sb3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent SbO6F pentagonal bipyramids, and edges with two equivalent SbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (2.03 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- and one F1- atom to form SbO6F pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent SbO6F pentagonal bipyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent SbO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Sb–O bond distances ranging from 1.92–2.13 Å. The Sb–F bond length is 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sb5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbOF by Materials Project

SbOF crystallizes in the orthorhombic Pna2_1 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 3-coordinate geometry to two equivalent O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. The Sb–F bond length is 2.00 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 to three equivalent O2- and two equivalent F1- atoms to form distorted edge-sharing SbO3F2 square pyramids. There are one shorter (2.06 Å) and two longer (2.21 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.32 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. F1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbOF by Materials Project

SbOF is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sb3+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent F1- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.51 Å. There are a spread of Sb–F bond distances ranging from 2.11–2.74 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbOF by Materials Project

SbOF crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. Sb3+ is bonded to three equivalent O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing SbO3F2 square pyramids. There are one shorter (2.01 Å) and two longer (2.24 Å) Sb–O bond lengths. Both Sb–F bond lengths are 2.26 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb3+ atoms. F1- is bonded in a water-like geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbOF3 by Materials Project

SbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two SbOF3 ribbons oriented in the (0, 0, 1) direction. Sb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.90 Å) and one longer (1.91 Å) Sb–O bond length. There is two shorter (1.88 Å) and two longer (2.11 Å) Sb–F bond length. O2- is bonded in a distorted linear geometry to two equivalent Sb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2OF8 by Materials Project

Sb2OF8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Sb2OF8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Sb–O bond length is 1.99 Å. There is four shorter (1.89 Å) and one longer (2.10 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and face-sharing SbOF5 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. The Sb–O bond length is 1.84 Å. There are a spread of Sb–F bond distances ranging from 1.87–2.11 Å. O2- is bonded in a linear geometry to two Sb5+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a 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 an L-shaped geometry to two equivalent Sb5+ atoms. 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 an L-shaped geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗