Materials Data on Ag33(PbO3)14 by Materials Project

Abstract

Ag33(PbO3)14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ag sites. In the first Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the fourth Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the fifth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the seventh Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the eighth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the tenth Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.35 Å) Ag–O bond lengths. In the eleventh Ag site, Ag is bonded in a linear geometry to two O atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twelfth Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. All Ag–O bond lengths are 2.32 Å. In the thirteenth Ag site, Ag is bonded in a linear geometry to two O atoms. Both Ag–O bond lengths are 2.14 Å. In the fourteenth Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Ag–O bond lengths. In the fifteenth Ag site, Ag is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are one shorter (2.25 Å) and two longer (2.35 Å) Ag–O bond lengths. In the sixteenth Ag site, Ag is bonded in a linear geometry to two equivalent O atoms. Both Ag–O bond lengths are 2.16 Å. In the seventeenth Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. There are seven inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the second Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are three shorter (2.27 Å) and three longer (2.28 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are five shorter (2.27 Å) and one longer (2.28 Å) Pb–O bond lengths. In the fifth Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the seventh Pb site, Pb is bonded to six O atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded to two Ag and two Pb atoms to form corner-sharing OAg2Pb2 tetrahedra. In the second O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifteenth O site, O is bonded to two Ag and two Pb atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ag and two Pb atoms. In the seventeenth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ag and two Pb atoms. In the twentieth O site, O is bonded to two Ag and two Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twenty-first O site, O is bonded to two Ag and two equivalent Pb atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.