Materials Data on MoPb5O8 by Materials Project
Pb5O4(MoO4) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are ten inequivalent Pb2+ sites. In the first 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 2.24–3.00 Å. In the second 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 2.22–3.20 Å. In the third 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 2.29–3.05 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. All Pb–O bond lengths are 2.31 Å. In the fifth 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 2.35–2.92 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.70 Å. In the seventh 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 2.28–2.97 Å. In the eighth 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 2.27–3.01 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.46 Å. In the tenth 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 2.37–2.46 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.