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DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Pb+2.40+ sites. In the first 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 2.24–3.09 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 2.46–3.04 Å. In the third 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 2.40–2.98 Å. In the fourth 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 2.59–2.98 Å. In the fifth 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 2.61–2.98 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ 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. In the second P+4.67+ site, P+4.67+ 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. In the third P+4.67+ site, P+4.67+ 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 thirteen 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 distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. 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. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Pb+2.40+ 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 P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five 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 PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.73 Å. In the second 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 PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.26–2.84 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 2.50–2.98 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 2.54–2.95 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 2.55–2.92 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 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 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 is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are 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 three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3Pb5O13 by Materials Project

Pb5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 2.53–2.94 Å. In the second Pb+2.40+ site, Pb+2.40+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.09 Å. In the third Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.06 Å. In the fourth Pb+2.40+ site, Pb+2.40+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.05 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ 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. In the second P+4.67+ site, P+4.67+ 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. In the third P+4.67+ site, P+4.67+ 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Pb+2.40+ atoms to form face-sharing OPb6 octahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. 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. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.40+ and one P+4.67+ atom. In the tenth 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↗
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↗
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, -1, 1) direction. Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.14–2.22 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate 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 bent 150 degrees geometry to one Pb and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Pb and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗