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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BAsPbO5 by Materials Project

BPbAsO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent AsO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.97 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.77 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BAs5(Pb3O10)2 by Materials Project

BAs5(Pb3O10)2 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent Pb2+ sites. In the first 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 2.41–3.07 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 2.39–2.95 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+, one Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.

36 MATERIALS SCIENCE↗