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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B5Pb2BrO9 by Materials Project

Pb2B5O9Br crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 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 1.36–1.39 Å. In the third 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 1.45–1.52 Å. 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 1.47–1.51 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 1.47–1.50 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.10 Å. There are one shorter (3.07 Å) and one longer (3.16 Å) Pb–Br bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to seven O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.14 Å. There are one shorter (3.05 Å) and one longer (3.11 Å) Pb–Br bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 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. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPb7Br3O7 by Materials Project

BPb7O7Br3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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. There are seven inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.94 Å. There are a spread of Pb–Br bond distances ranging from 2.97–3.42 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.71 Å. There are a spread of Pb–Br bond distances ranging from 3.53–3.57 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.46 Å. There are a spread of Pb–Br bond distances ranging from 3.63–3.77 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Pb–Br bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.55 Å. There are a spread of Pb–Br bond distances ranging from 3.23–3.73 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.38 Å. There are one shorter (3.47 Å) and one longer (3.53 Å) Pb–Br bond lengths. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to four O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. There are one shorter (3.27 Å) and one longer (3.86 Å) Pb–Br bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. 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 to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to six Pb2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. In the fourth Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb6BrO10 by Materials Project

B3Pb6O10Br 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 (1.43 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 1.38–1.40 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.32 Å) and one longer (2.35 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.38 Å) and two longer (2.39 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.30–2.86 Å. The Pb–Br bond length is 3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.39 Å. The Pb–Br bond length is 3.25 Å. There are six 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 Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3Pb10Br3O13 by Materials Project

B3Pb10O13Br3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 (1.40 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 1.38–1.41 Å. In the third 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 ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.32–2.71 Å. The Pb–Br bond length is 3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.31–2.35 Å. The Pb–Br bond length is 3.47 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.59 Å. There are one shorter (3.29 Å) and one longer (3.75 Å) Pb–Br bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.90 Å. There are a spread of Pb–Br bond distances ranging from 3.36–3.83 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.35–3.00 Å. The Pb–Br bond length is 3.39 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.34–2.55 Å. The Pb–Br bond length is 3.36 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.35 Å. There are one shorter (3.44 Å) and one longer (3.74 Å) Pb–Br bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.37 Å. There are one shorter (3.52 Å) and one longer (3.59 Å) Pb–Br bond lengths. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.25–2.93 Å. The Pb–Br bond length is 3.40 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.28–2.97 Å. The Pb–Br bond length is 3.44 Å. There are thirteen 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 to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.50 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, two Pb2+, and one Br1- atom. The O–Br bond length is 3.42 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to six Pb2+ and one O2- atom. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗