Materials Data on B10Pb4O21 by Materials Project

Abstract

(B5(PbO5)2)4O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two water molecules and one B5(PbO5)2 framework. In the B5(PbO5)2 framework, there are five inequivalent B3+ sites. In the first 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 1.35–1.39 Å. In the second 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 1.35–1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the fourth 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 1.45–1.51 Å. 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 1.46–1.54 Å. There are two inequivalent Pb3+ sites. In the first 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 2.37–2.99 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 2.33–2.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and one Pb3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two Pb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ and one Pb3+ atom.