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DOE OSTI2020

Materials Data on B10(Pb2O7)3 by Materials Project

B10(Pb2O7)3 crystallizes in the triclinic P-1 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 are a spread of B–O bond distances ranging from 1.37–1.39 Å. 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 1.35–1.41 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 1.37–1.41 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 1.45–1.53 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 1.45–1.53 Å. There are three 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 2.33–2.51 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 2.28–2.95 Å. In the third 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 2.33–3.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. 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 bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4PbO7 by Materials Project

PbB4O7 crystallizes in the orthorhombic Pmn2_1 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 are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the second 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 1.45–1.57 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.68 Å. There are four 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+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BPbO3 by Materials Project

PbBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.78 Å. Pb is bonded to twelve equivalent O atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Pb–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to two equivalent B and four equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B11(Pb2O9)3 by Materials Project

B11(Pb2O9)3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are eleven inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one PbO5 square pyramid. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and corners with three BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent PbO5 square pyramids and corners with three BO4 tetrahedra. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the tenth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one PbO5 square pyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded to five O atoms to form distorted PbO5 square pyramids that share corners with five BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.41–2.56 Å. In the second Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.52 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.85 Å. In the fourth Pb site, Pb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.79 Å. In the fifth Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.77 Å. In the sixth Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.84 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the second O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the third O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the eleventh O site, O is bonded in a single-bond geometry to one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two B and two Pb atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the twentieth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two B and two Pb atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one B and one Pb atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one B and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pb2O5 by Materials Project

B2Pb2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 is two shorter (1.48 Å) and two longer (1.50 Å) B–O bond length. In the second 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 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 1.47–1.52 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. 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 1.47–1.52 Å. In the sixth 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 six 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 2.26–2.69 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 2.33–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.91 Å. In the fourth 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 2.31–3.13 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.08 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.42 Å. There are fifteen 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 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 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 bent 120 degrees geometry to two B3+ and one Pb2+ atom. 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 2-coordinate geometry to two B3+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10Pb4O21 by Materials Project

(B5(PbO5)2)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two water molecules and one B5(PbO5)2 framework. In the B5(PbO5)2 framework, there are five 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 1.35–1.39 Å. 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 1.35–1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 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 1.45–1.51 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 1.46–1.54 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.99 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B4Pb6O13 by Materials Project

B4Pb6O13 crystallizes in the orthorhombic Pnma 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 (1.39 Å) B–O bond length. In the second 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 1.46–1.51 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 1.45–1.51 Å. There are four inequivalent Pb+2.33+ sites. In the first Pb+2.33+ site, Pb+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.55 Å. In the second Pb+2.33+ site, Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.30 Å) Pb–O bond lengths. In the third Pb+2.33+ site, Pb+2.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.91 Å. In the fourth Pb+2.33+ site, Pb+2.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.44 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb+2.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+2.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb+2.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+2.33+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pb4O7 by Materials Project

Pb4O(BO3)2 crystallizes in the orthorhombic Aea2 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 (1.39 Å) and one 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 is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first 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 2.31–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.36 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.31 Å. There are eight 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 to four Pb2+ atoms to form distorted edge-sharing OPb4 trigonal pyramids. 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 bent 120 degrees geometry to two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8PbO15 by Materials Project

B8PbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.55 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.71 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one Pb atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B and one Pb atom. In the tenth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one B and one Pb atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B12Pb6O25 by Materials Project

B12Pb6O25 crystallizes in the trigonal R-3m 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 (1.49 Å) and two longer (1.50 Å) B–O bond length. 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. Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.34 Å) and one longer (2.36 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+, one Pb+2.33+, and one O2- atom. The O–O bond length is 2.29 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Pb+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B10Pb3O20 by Materials Project

B10Pb3O20 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are ten 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 1.45–1.52 Å. In the second 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 1.45–1.54 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 1.44–1.52 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 1.46–1.51 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 1.45–1.50 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 1.45–1.52 Å. In the seventh 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 eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the ninth 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. In the tenth 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 1.35–1.40 Å. There are three inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.98 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.18–2.64 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ 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 bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Pb+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Pb+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Pb+3.33+ atom.

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