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DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.98 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.62 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.46–2.80 Å. In the second 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 2.40–3.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three 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 three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.57–3.08 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 2.36–3.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ 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 distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.04 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are four shorter (2.62 Å) and two longer (2.63 Å) Pb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6(Pb2O5)5 by Materials Project

P6(Pb2O5)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten 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 2.59–3.00 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 2.57–3.02 Å. In the third 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 2.60–3.04 Å. In the fourth 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 2.60–3.00 Å. In the fifth 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 2.32–3.08 Å. In the sixth 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 2.30–3.10 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.95 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–3.00 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.32–2.98 Å. In the tenth 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 2.32–3.11 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There is three shorter (1.56 Å) and one 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 PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ 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 distorted single-bond geometry to three Pb2+ and one P5+ 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 P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three 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 three Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the third 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 2.43–2.99 Å. In the fourth 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 2.63–2.94 Å. In the fifth 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 2.56–2.98 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the eleventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the twelfth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the fourteenth 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 2.63–2.94 Å. In the fifteenth 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 2.43–2.99 Å. In the sixteenth 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 2.56–2.98 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 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 four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three 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 three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.29 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two 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. The O–P bond length is 1.56 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate 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 two Pb2+ and one P5+ atom. The O–Pb bond length is 2.58 Å. 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 three 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 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–Pb bond length is 2.85 Å. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a dis

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3(PbO3)4 by Materials Project

Pb4(PO4)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pb+2.50+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with three equivalent PbO6 pentagonal pyramids. There are three shorter (2.42 Å) and three longer (2.69 Å) Pb–O bond lengths. P+4.67+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight equivalent PbO6 pentagonal pyramids. All P–O bond lengths are 1.56 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.50+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O12 by Materials Project

Pb5P3O12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.50–2.94 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 2.59–2.96 Å. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3(PbO5)2 by Materials Project

P3(PbO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Pb3+ sites. In the first 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 2.43–2.75 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 2.43–2.77 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one P+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Pb3+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPbO4 by Materials Project

PbPO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.61 Å) and four longer (2.76 Å) Pb–O bond lengths. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2PbO8 by Materials Project

PbP2O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PbP2O8 sheet oriented in the (0, 0, 1) direction. Pb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.81 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one Pb and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6(Pb2O5)5 by Materials Project

P6(Pb2O5)5 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six 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 2.59–3.00 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 2.55–2.96 Å. In the third 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 2.53–2.94 Å. In the fourth 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 2.54–3.08 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.90 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ 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 P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb+2.40+ sites. In the first Pb+2.40+ site, Pb+2.40+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.97 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.92 Å. P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pb+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗