Materials Data on Cu10Bi25O48 by Materials Project

Abstract

Cu10Bi25O48 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.91 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.53 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.59 Å. In the third Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.71 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.77 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the sixth Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. All Bi–O bond lengths are 2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the fourth O site, O is bonded to four Bi atoms to form distorted OBi4 trigonal pyramids that share corners with two equivalent OCuBi3 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, an edgeedge with one OCuBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the tenth O site, O is bonded to one Cu and three Bi atoms to form distorted OCuBi3 tetrahedra that share a cornercorner with one OCuBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two equivalent OCuBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms.