Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Pb”

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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf8PbO24 by Materials Project

Hf8PbO24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with six HfO6 octahedra and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share faces with eight HfO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.77–2.79 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the second O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the third O site, O is bonded in a distorted linear geometry to two Hf and one Pb atom. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent Hf and one Pb atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Hf and one Pb atom. In the sixth O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Hf atoms. In the eighth O site, O is bonded in a distorted linear geometry to two Hf and one Pb atom. In the ninth O site, O is bonded in a linear geometry to two Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta8Pb6O25 by Materials Project

Ta8Pb6O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the third Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the fifth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the sixth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. In the seventh Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the eighth Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.68–2.85 Å. In the third Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.77 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.36–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share a cornercorner with one PbO7 hexagonal pyramid, edges with three PbO7 hexagonal pyramids, and edges with six TaO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta+4.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ta+4.75+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.75+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaPb3(CO3)5 by Materials Project

Na2CaPb3(CO3)5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.91 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.62–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.93 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.65–3.01 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.64–2.94 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.00 Å. There are ten inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Pb2+, and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Pb2+, and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ca2+, two Pb2+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two Pb2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HPb3ClO3 by Materials Project

(H(PbO)3)2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and one H(PbO)3 sheet oriented in the (0, 1, 0) direction. In the H(PbO)3 sheet, there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.45 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.41 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.43 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.25 Å) and one longer (2.38 Å) Pb–O bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.30 Å) and one longer (2.37 Å) Pb–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2P3Pb2BrO15 by Materials Project

Mo2Pb2P3O15Br crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.19 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.25 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.02 Å. Both Pb–Br bond lengths are 3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Pb–O bond distances ranging from 2.58–3.17 Å. Both Pb–Br bond lengths are 3.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pb–O bond distances ranging from 2.37–2.94 Å. The Pb–Br bond length is 3.05 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Br1- atom. The O–Br bond length is 3.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.57 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one P5+, and one Br1- atom. The O–Br bond length is 3.55 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one Br1- atom. The O–Br bond length is 3.24 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+, one Pb2+, and one Br1- atom. The O–Br bond length is 3.53 Å. Br1- is bonded in a 1-coordinate geometry to three Pb2+ and five O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As5Pb3S10 by Materials Project

Pb3As5S10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.72 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.74–3.50 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.55 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.18 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.65 Å. There are ten inequivalent As+2.80+ sites. In the first As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.44 Å. In the second As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of As–S bond distances ranging from 2.28–3.00 Å. In the third As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.12–2.86 Å. In the fourth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) As–S bond lengths. In the fifth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.42 Å. In the sixth As+2.80+ site, As+2.80+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.33 Å) As–S bond lengths. In the seventh As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.46 Å. In the eighth As+2.80+ site, As+2.80+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.12–2.99 Å. In the ninth As+2.80+ site, As+2.80+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.42 Å. In the tenth As+2.80+ site, As+2.80+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.38 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one As+2.80+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and three As+2.80+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. The S–S bond length is 2.05 Å. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to one Pb2+ and one As+2.80+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+ and one As+2.80+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to one Pb2+, one As+2.80+, and one S2- atom. In the thirteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Pb2+ and two As+2.80+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two As+2.80+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the sixteenth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one As+2.80+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and three As+2.80+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one As+2.80+ atom. In the twentieth S2- site, S2- is bonded in a distorted single-bond geometry to three Pb2+ and one As+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPb3 by Materials Project

ZnPb3 is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn is bonded to twelve equivalent Pb atoms to form distorted ZnPb12 cuboctahedra that share corners with six equivalent ZnPb12 cuboctahedra, corners with twelve equivalent PbZn4Pb8 cuboctahedra, edges with eighteen equivalent PbZn4Pb8 cuboctahedra, faces with eight equivalent ZnPb12 cuboctahedra, and faces with twelve equivalent PbZn4Pb8 cuboctahedra. There are six shorter (3.40 Å) and six longer (3.43 Å) Zn–Pb bond lengths. Pb is bonded to four equivalent Zn and eight equivalent Pb atoms to form distorted PbZn4Pb8 cuboctahedra that share corners with four equivalent ZnPb12 cuboctahedra, corners with fourteen equivalent PbZn4Pb8 cuboctahedra, edges with six equivalent ZnPb12 cuboctahedra, edges with twelve equivalent PbZn4Pb8 cuboctahedra, faces with four equivalent ZnPb12 cuboctahedra, and faces with sixteen equivalent PbZn4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.35–3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPb by Materials Project

SnPb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pb is bonded to six equivalent Pb and six equivalent Sn atoms to form PbSn6Pb6 cuboctahedra that share corners with twelve equivalent SnPb6 cuboctahedra, corners with eighteen equivalent PbSn6Pb6 cuboctahedra, edges with six equivalent PbSn6Pb6 cuboctahedra, edges with twelve equivalent SnPb6 cuboctahedra, and faces with eight equivalent PbSn6Pb6 cuboctahedra. All Pb–Pb bond lengths are 3.48 Å. All Pb–Sn bond lengths are 3.49 Å. Sn is bonded to six equivalent Pb atoms to form distorted SnPb6 cuboctahedra that share corners with twelve equivalent PbSn6Pb6 cuboctahedra, corners with twelve equivalent SnPb6 cuboctahedra, edges with six equivalent SnPb6 cuboctahedra, edges with twelve equivalent PbSn6Pb6 cuboctahedra, and faces with two equivalent SnPb6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPb3 by Materials Project

Pb3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded in a 10-coordinate geometry to eight equivalent Pb and two equivalent P atoms. There are a spread of Pb–Pb bond distances ranging from 3.26–3.49 Å. Both Pb–P bond lengths are 3.35 Å. P is bonded in a 6-coordinate geometry to six equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPb3 by Materials Project

AgPb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Pb atoms to form AgPb12 cuboctahedra that share corners with six equivalent AgPb12 cuboctahedra, corners with twelve equivalent PbAg4Pb8 cuboctahedra, edges with eighteen equivalent PbAg4Pb8 cuboctahedra, faces with eight equivalent AgPb12 cuboctahedra, and faces with twelve equivalent PbAg4Pb8 cuboctahedra. There are six shorter (3.39 Å) and six longer (3.45 Å) Ag–Pb bond lengths. Pb is bonded to four equivalent Ag and eight equivalent Pb atoms to form distorted PbAg4Pb8 cuboctahedra that share corners with four equivalent AgPb12 cuboctahedra, corners with fourteen equivalent PbAg4Pb8 cuboctahedra, edges with six equivalent AgPb12 cuboctahedra, edges with twelve equivalent PbAg4Pb8 cuboctahedra, faces with four equivalent AgPb12 cuboctahedra, and faces with sixteen equivalent PbAg4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.36–3.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Pb by Materials Project

Hf5Pb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with four equivalent PbHf8Pb4 cuboctahedra, edges with twenty HfHf12 cuboctahedra, a faceface with one PbHf8Pb4 cuboctahedra, and faces with seventeen HfHf12 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.11–3.20 Å. In the second Hf site, Hf is bonded to eight Hf and four equivalent Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf8Pb4 cuboctahedra, edges with sixteen HfHf12 cuboctahedra, faces with four equivalent PbHf8Pb4 cuboctahedra, and faces with fourteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. All Hf–Pb bond lengths are 3.33 Å. In the third Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, and faces with eighteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. Pb is bonded to eight equivalent Hf and four equivalent Pb atoms to form distorted PbHf8Pb4 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, faces with eight equivalent PbHf8Pb4 cuboctahedra, and faces with ten HfHf12 cuboctahedra. All Pb–Pb bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPb3 by Materials Project

TaPb3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Pb atoms to form TaPb12 cuboctahedra that share corners with six equivalent TaPb12 cuboctahedra, corners with twelve equivalent PbTa4Pb8 cuboctahedra, edges with eighteen equivalent PbTa4Pb8 cuboctahedra, faces with eight equivalent TaPb12 cuboctahedra, and faces with twelve equivalent PbTa4Pb8 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.33 Å) Ta–Pb bond lengths. Pb is bonded to four equivalent Ta and eight equivalent Pb atoms to form distorted PbTa4Pb8 cuboctahedra that share corners with four equivalent TaPb12 cuboctahedra, corners with fourteen equivalent PbTa4Pb8 cuboctahedra, edges with six equivalent TaPb12 cuboctahedra, edges with twelve equivalent PbTa4Pb8 cuboctahedra, faces with four equivalent TaPb12 cuboctahedra, and faces with sixteen equivalent PbTa4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.18–3.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BP5(Pb3O10)2 by Materials Project

BP5(Pb3O10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. All B–O bond lengths are 1.47 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.98 Å. In the fourth 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 2.45–3.01 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.15 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnPb3 by Materials Project

Pb3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Sn atoms to form distorted PbSn4Pb8 cuboctahedra that share corners with four equivalent SnPb12 cuboctahedra, corners with fourteen equivalent PbSn4Pb8 cuboctahedra, edges with six equivalent SnPb12 cuboctahedra, edges with twelve equivalent PbSn4Pb8 cuboctahedra, faces with four equivalent SnPb12 cuboctahedra, and faces with sixteen equivalent PbSn4Pb8 cuboctahedra. There are two shorter (3.44 Å) and six longer (3.55 Å) Pb–Pb bond lengths. There are two shorter (3.50 Å) and two longer (3.51 Å) Pb–Sn bond lengths. Sn is bonded to twelve equivalent Pb atoms to form SnPb12 cuboctahedra that share corners with six equivalent SnPb12 cuboctahedra, corners with twelve equivalent PbSn4Pb8 cuboctahedra, edges with eighteen equivalent PbSn4Pb8 cuboctahedra, faces with eight equivalent SnPb12 cuboctahedra, and faces with twelve equivalent PbSn4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePb3 by Materials Project

Pb3Te crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Te atoms to form distorted PbTe4Pb8 cuboctahedra that share corners with four equivalent TePb12 cuboctahedra, corners with fourteen equivalent PbTe4Pb8 cuboctahedra, edges with six equivalent TePb12 cuboctahedra, edges with twelve equivalent PbTe4Pb8 cuboctahedra, faces with four equivalent TePb12 cuboctahedra, and faces with sixteen equivalent PbTe4Pb8 cuboctahedra. There are a spread of Pb–Pb bond distances ranging from 3.52–3.62 Å. There are two shorter (3.53 Å) and two longer (3.61 Å) Pb–Te bond lengths. Te is bonded to twelve equivalent Pb atoms to form distorted TePb12 cuboctahedra that share corners with six equivalent TePb12 cuboctahedra, corners with twelve equivalent PbTe4Pb8 cuboctahedra, edges with eighteen equivalent PbTe4Pb8 cuboctahedra, faces with eight equivalent TePb12 cuboctahedra, and faces with twelve equivalent PbTe4Pb8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As3P3Pb10(ClO12)2 by Materials Project

Pb10As3P3(O12Cl)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.65 Å. Both Pb–Cl bond lengths are 3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. Both Pb–Cl bond lengths are 3.17 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPb2 by Materials Project

MgPb2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Pb atoms. There are a spread of Mg–Pb bond distances ranging from 3.35–3.53 Å. Pb is bonded in a 12-coordinate geometry to five equivalent Mg and seven equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.42–3.52 Å.

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↗