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All sourcesNASA NTRSDOE OSTI
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 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 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two SbOF clusters. Sb3+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one F1- atom. There is one shorter (1.96 Å) and one longer (2.00 Å) Sb–O bond length. The Sb–F bond length is 1.97 Å. O2- is bonded in a distorted 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 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 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.

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↗
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 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

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 Sb6O5F8 by Materials Project

SbF3(SbOF)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SbF3 ribbon oriented in the (1, 0, 0) direction and one SbOF ribbon oriented in the (1, 0, 0) direction. In the SbF3 ribbon, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.23 Å. 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 150 degrees geometry to two equivalent Sb3+ atoms. In the SbOF ribbon, 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 2.01–2.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to two O2- and one F1- atom. There are one shorter (1.97 Å) and one longer (2.04 Å) Sb–O bond lengths. The Sb–F bond length is 1.96 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to one O2- and two F1- atoms. The Sb–O bond length is 1.99 Å. There is one shorter (1.94 Å) and one longer (1.98 Å) Sb–F bond length. In the fourth 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 2.03–2.24 Å. The Sb–F bond length is 1.97 Å. In the fifth 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 1.99 Å. 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 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three 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 distorted bent 120 degrees geometry to two Sb3+ atoms. There are five 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 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↗