Materials Data on Si(PbO2)2 by Materials Project

Abstract

Pb2SiO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.95 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.75 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.92 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.90 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.73 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.95 Å. In the seventh 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 2.23–2.35 Å. In the eighth 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 2.23–2.35 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three 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 single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.