Materials Data on B12Pb6O25 by Materials Project

Abstract

B12Pb6O25 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.34 Å) and one longer (2.36 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+, one Pb+2.33+, and one O2- atom. The O–O bond length is 2.29 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Pb+2.33+ atoms. In the third O2- site, O2- is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.