Materials Data on CuAg10(PbO4)3 by Materials Project

Abstract

Ag10Cu(PbO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.33 Å. In the fifth Ag1+ site, Ag1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.33 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with three PbO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.24 Å) and four longer (2.25 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share an edgeedge with one PbO6 octahedra and edges with two equivalent CuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.30 Å. In the third Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share an edgeedge with one CuO6 octahedra and edges with two equivalent PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag1+, one Cu2+, and one Pb4+ atom to form OCuAg2Pb tetrahedra that share corners with eleven OAg2Pb2 tetrahedra and an edgeedge with one OCuAg2Pb tetrahedra. In the second O2- site, O2- is bonded to two Ag1+ and two Pb4+ atoms to form OAg2Pb2 tetrahedra that share corners with eleven OCuAg2Pb tetrahedra and an edgeedge with one OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag1+, one Cu2+, and one Pb4+ atom to form a mixture of corner and edge-sharing OCuAg2Pb tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two Pb4+ atoms to form OAg2Pb2 tetrahedra that share corners with eleven OCuAg2Pb tetrahedra and an edgeedge with one OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag1+, one Cu2+, and one Pb4+ atom to form a mixture of corner and edge-sharing OCuAg2Pb tetrahedra. In the sixth O2- site, O2- is bonded to two Ag1+ and two Pb4+ atoms to form OAg2Pb2 tetrahedra that share corners with eleven OCuAg2Pb tetrahedra and an edgeedge with one OAg2Pb2 tetrahedra.