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DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Bi–O bond lengths are 2.30 Å. There are one shorter (2.70 Å) and four longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 5-coordinate geometry to five equivalent Bi3+ atoms.

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DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three BiOF sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent F1- atoms. There are one shorter (2.24 Å) and three longer (2.41 Å) Bi–O bond lengths. All Bi–F bond lengths are 2.50 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

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Materials Data on BiOF by Materials Project

BiOF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. There are three shorter (2.28 Å) and one longer (2.71 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.37–2.89 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to five equivalent Bi3+ atoms.

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Materials Data on Bi2OF4 by Materials Project

Bi2OF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.61 Å. O2- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent F1- atoms. There are one shorter (2.24 Å) and two longer (2.30 Å) Bi–O bond lengths. There are three shorter (2.50 Å) and one longer (2.89 Å) Bi–F bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on BiOF3 by Materials Project

BiOF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.48 Å. O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–O bond length is 1.24 Å. The O–F bond length is 2.82 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Bi5+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent Bi5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Bi5+ and one O2- atom.

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Materials Data on BiOF by Materials Project

BiOF crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F3 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. There are one shorter (2.46 Å) and two longer (2.49 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.37 Å. All Bi–F bond lengths are 2.60 Å. O2- is bonded to four equivalent Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve equivalent FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. F1- is bonded to four equivalent Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with four equivalent FBi4 tetrahedra, corners with twelve equivalent OBi4 tetrahedra, edges with two equivalent OBi4 tetrahedra, and edges with four equivalent FBi4 tetrahedra.

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Materials Data on Bi4O3F7 by Materials Project

Bi4O3F7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are one shorter (2.28 Å) and two longer (2.46 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.73 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.43–2.46 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.59 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.27 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two shorter (2.36 Å) and two longer (2.53 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Bi+3.25+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Bi+3.25+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms.

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Materials Data on Bi3O4F by Materials Project

Bi3O4F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F2 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. There are one shorter (2.66 Å) and one longer (2.73 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Bi3+ atoms.

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Materials Data on Bi3O2F5 by Materials Project

Bi3O2F5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.36–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.41–2.66 Å. O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Bi3+ is bonded in a distorted body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.88 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.73 Å. O2- is bonded in a 3-coordinate geometry to four equivalent Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.27 Å) and three longer (2.41 Å) Bi–O bond lengths. There are three shorter (2.53 Å) and one longer (2.84 Å) Bi–F bond lengths. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on Bi7(O2F3)3 by Materials Project

Bi7(O2F3)3 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.17–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to six O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. There are one shorter (2.47 Å) and one longer (2.76 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.26–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are a spread of Bi–F bond distances ranging from 2.28–2.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.

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Materials Data on Bi3O2F5 by Materials Project

Bi3O2F5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.31 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Bi–O bond length is 2.17 Å. There are a spread of Bi–F bond distances ranging from 2.26–2.80 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Bi–F bond distances ranging from 2.21–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Bi3+ atoms.

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Materials Data on Bi3O4F by Materials Project

Bi3O4F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi3O4F sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form edge-sharing BiO3F2 square pyramids. There are one shorter (2.14 Å) and two longer (2.23 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. Both Bi–F bond lengths are 3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to five Bi3+ atoms to form distorted edge-sharing OBi5 square pyramids. F1- is bonded in a distorted L-shaped geometry to four Bi3+ atoms.

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Materials Data on BiOF by Materials Project

BiOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.44 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.37–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms.

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Materials Data on Bi4O5F2 by Materials Project

Bi4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.27–2.99 Å. The Bi–F bond length is 2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.61 Å. The Bi–F bond length is 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. The Bi–F bond length is 2.62 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.30 Å. The Bi–F bond length is 2.67 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.14 Å. The Bi–F bond length is 2.69 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. The Bi–F bond length is 2.34 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.36 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Bi–F bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Bi3+ atoms.

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