Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bi-F-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
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 Bi4O5F2 by Materials Project

Bi4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Bi–O bond lengths are 2.18 Å. There are one shorter (2.26 Å) and one longer (2.49 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Bi–O bond lengths are 2.18 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are one shorter (2.46 Å) and one longer (2.83 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiOF by Materials Project

BiOF crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.28 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.75 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.64 Å. There are a spread of Bi–F bond distances ranging from 2.38–2.78 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 4-coordinate geometry to four Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded to four Bi3+ atoms to form distorted edge-sharing FBi4 tetrahedra.

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O7F by Materials Project

Bi5O7F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.53 Å. In the second 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 2.19–2.45 Å. The Bi–F bond length is 2.56 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.56 Å. In the fourth 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 2.15–2.50 Å. The Bi–F bond length is 2.58 Å. In the fifth 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 2.25–2.53 Å. The Bi–F bond length is 2.57 Å. There are seven 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 distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. 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 Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.34 Å. There are one shorter (2.28 Å) and one longer (2.44 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to three O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F4 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. There are a spread of Bi–F bond distances ranging from 2.51–2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O4F7 by Materials Project

Bi5O4F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first 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 2.37–2.52 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.91 Å. In the second 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 2.35–2.48 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.36 Å) and one longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.31–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.33–2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are a spread of Bi–F bond distances ranging from 2.31–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one FBi4 tetrahedra, and edges with three OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and edges with three equivalent FBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are seven 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 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three 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 in a 3-coordinate geometry to three Bi3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O7F by Materials Project

Bi5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Bi5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. The Bi–F bond length is 2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ and two equivalent F1- atoms to form distorted OBi4F2 tetrahedra that share corners with two equivalent OBi4 tetrahedra, edges with three OBi4F2 tetrahedra, and faces with three equivalent OBi4F2 tetrahedra. There are one shorter (2.96 Å) and one longer (3.01 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four Bi3+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 in a 7-coordinate geometry to three equivalent O2- and four equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.26 Å. There are a spread of Bi–F bond distances ranging from 2.50–2.84 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms. F1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12O16F5 by Materials Project

Bi12O16F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.74 Å) and one longer (2.91 Å) Bi–F bond lengths. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.61 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.41 Å. There are one shorter (2.52 Å) and one longer (2.79 Å) Bi–F bond lengths. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. There are one shorter (2.73 Å) and one longer (2.77 Å) Bi–F bond lengths. In the sixth Bi+3.08+ site, Bi+3.08+ 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 2.23–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.84 Å. In the seventh Bi+3.08+ site, Bi+3.08+ 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 2.25–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.47–2.81 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are one shorter (2.76 Å) and one longer (2.77 Å) Bi–F bond lengths. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.55 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.41 Å. There are one shorter (2.49 Å) and one longer (2.80 Å) Bi–F bond lengths. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.44–2.61 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.38 Å. There are one shorter (2.75 Å) and one longer (2.94 Å) Bi–F bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.08+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi+3.08+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the third F1- site, F1- is bonded in a square co-planar geometry to four Bi+3.08+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to four Bi+3.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O7F by Materials Project

Bi5O7F crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Bi5O7F ribbon oriented in the (1, 0, 0) direction. there are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.25 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 2.13–2.77 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.40 Å. There are one shorter (2.69 Å) and one longer (2.74 Å) Bi–F bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.89 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.40 Å. There are one shorter (2.66 Å) and one longer (2.77 Å) Bi–F bond lengths. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.26 Å. In the ninth 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 2.13–2.76 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.59 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.60 Å. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7O5F11 by Materials Project

Bi7F11O5 crystallizes in the monoclinic C2 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 three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.37 Å. There are a spread of Bi–F bond distances ranging from 2.30–2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two O2- and five F1- atoms. There are one shorter (2.16 Å) and one longer (2.44 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.33–2.67 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are two shorter (2.19 Å) and two longer (2.37 Å) Bi–O bond lengths. There are two shorter (2.82 Å) and two longer (2.85 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O4F by Materials Project

Bi3O4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first 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 2.12–2.21 Å. The Bi–F bond length is 2.50 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 2.27–2.63 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 3-coordinate geometry to three Bi3+ atoms. F1- is bonded in a linear geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗