Materials Data on Si3Ge(PbO2)8 by Materials Project

Abstract

GeSi3(PbO2)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one GeSi3(PbO2)8 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–3.02 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–2.53 Å. In the seventh Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share an edgeedge with one GeO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share edges with two SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+, one Ge4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom.