Materials Data on SiPb7(ClO4)2 by Materials Project

Abstract

(PbO)4Pb3Si(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Pb3Si(O2Cl)2 sheets oriented in the (0, 1, 0) direction and two PbO sheets oriented in the (0, 1, 0) direction. In each Pb3Si(O2Cl)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Pb–O bond lengths are 2.51 Å. There are two shorter (3.09 Å) and two longer (3.13 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded to four equivalent O2- atoms to form distorted PbO4 trigonal pyramids that share corners with four equivalent SiClO4 square pyramids. All Pb–O bond lengths are 2.51 Å. Si4+ is bonded to four equivalent O2- and one Cl1- atom to form distorted SiClO4 square pyramids that share corners with four equivalent PbO4 trigonal pyramids. All Si–O bond lengths are 1.74 Å. The Si–Cl bond length is 2.56 Å. O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ and one Si4+ atom. In each PbO sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.