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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B9Pb8O21F by Materials Project

Pb8B9O21F crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. In the second 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 1.37–1.40 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.27–2.88 Å. The Pb–F bond length is 2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Pb2+ atoms. F1- is bonded in an octahedral geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb6O10F by Materials Project

B3Pb6O10F crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.65 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.04 Å. In the fourth Pb2+ site, Pb2+ is bonded to four O2- and one F1- atom to form distorted edge-sharing PbO4F square pyramids. There are a spread of Pb–O bond distances ranging from 2.28–2.78 Å. The Pb–F bond length is 2.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. F1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPb3O4F by Materials Project

Pb3OBO3F crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. There are one shorter (2.61 Å) and one longer (3.02 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–3.04 Å. The Pb–F bond length is 3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. F1- is bonded in a 5-coordinate geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6Pb3O11F2 by Materials Project

Pb3B6O11F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to three O2- and one F1- atom to form corner-sharing BO3F tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. The B–F bond length is 1.46 Å. In the fourth 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 1.36–1.40 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 1.48–1.50 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- atom. The Pb–O bond length is 2.14 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.36–3.23 Å. The Pb–F bond length is 3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.68–3.09 Å. Both Pb–F bond lengths are 2.39 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPb2O3F by Materials Project

Pb2BO3F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.48 Å. There are one shorter (2.56 Å) and one longer (2.85 Å) Pb–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in an octahedral geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗