Materials Data on B2Pb6SO12 by Materials Project

Abstract

B2Pb6SO12 crystallizes in the orthorhombic Pnma 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 1.38–1.40 Å. There are four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.78 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.88 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.75 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.52 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.