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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaBOF3 by Materials Project

BaBOF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to three equivalent O2- and seven F1- atoms. There are one shorter (2.69 Å) and two longer (2.90 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.81–2.98 Å. B3+ is bonded in a tetrahedral geometry to one O2- and three F1- atoms. The B–O bond length is 1.35 Å. There is one shorter (1.46 Å) and two longer (1.51 Å) B–F bond length. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Ba2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5B4(O5F)2 by Materials Project

Ba5B4(O5F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.13 Å. Both Ba–F bond lengths are 2.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.34 Å. There are one shorter (2.67 Å) and one longer (2.73 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.25 Å. The Ba–F bond length is 2.95 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.46 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to five Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3B6O11F2 by Materials Project

Ba3B6O11F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.17 Å. There are one shorter (2.55 Å) and one longer (2.61 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.13 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.85 Å. There are one shorter (2.57 Å) and one longer (2.59 Å) Ba–F bond lengths. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.53 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗