Materials Data on CrPb5O8 by Materials Project

Abstract

Pb5O4(CrO4) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Cr–O bond length. 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 2.38–3.11 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 2.30–2.94 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 2.27–2.95 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.47 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.31 Å. In the sixth 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 2.24–2.94 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 2.32–3.14 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 2.36–3.11 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.35 Å. In the tenth 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 2.32–3.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Pb2+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ 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 in a distorted trigonal planar geometry to three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. 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 Cr6+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.