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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BP2Pb2O9 by Materials Project

BPb2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. 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 2.43–2.92 Å. In the second Pb3+ site, Pb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ 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 second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one Pb3+, and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BP2Pb2O9 by Materials Project

BPb2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. 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 2.50–2.99 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗