Materials Data on Pd7O8 by Materials Project

Abstract

Pd7O8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nineteen inequivalent Pd+2.29+ sites. In the first Pd+2.29+ site, Pd+2.29+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pd–O bond distances ranging from 2.11–2.72 Å. In the second Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. In the third Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Pd–O bond lengths. In the fifth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.00–2.10 Å. In the sixth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.08 Å. In the seventh Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.09 Å) Pd–O bond lengths. In the eighth Pd+2.29+ site, Pd+2.29+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pd–O bond distances ranging from 2.13–2.64 Å. In the ninth Pd+2.29+ site, Pd+2.29+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pd–O bond distances ranging from 2.12–2.59 Å. In the tenth Pd+2.29+ site, Pd+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the eleventh Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. In the twelfth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Pd–O bond lengths. In the thirteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Pd–O bond lengths. In the fifteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.08 Å) Pd–O bond lengths. In the sixteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.07 Å) Pd–O bond lengths. In the seventeenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.12 Å) Pd–O bond lengths. In the eighteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Pd–O bond lengths. In the nineteenth Pd+2.29+ site, Pd+2.29+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Pd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share corners with two equivalent OPd5 trigonal bipyramids, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the second O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share a cornercorner with one OPd5 trigonal bipyramid, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the third O2- site, O2- is bonded to four Pd+2.29+ atoms to form a mixture of edge and corner-sharing OPd4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Pd+2.29+ atoms to form a mixture of edge and corner-sharing OPd4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share corners with two equivalent OPd5 trigonal bipyramids, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Pd+2.29+ atoms to form OPd4 trigonal pyramids that share a cornercorner with one OPd5 trigonal bipyramid, corners with four OPd4 trigonal pyramids, an edgeedge with one OPd5 trigonal bipyramid, and an edgeedge with one OPd4 trigonal pyramid. In the seventh O2- site, O2- is bonded to five Pd+2.29+ atoms to form distorted OPd5 trigonal bipyramids that share corners with six OPd4 trigonal pyramids, edges with two equivalent OPd5 trigonal bipyramids, and edges with four OPd4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pd+2.29+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Pd+2.29+ atoms. In the tenth O2- site, O2- is bonded to four Pd+2.29+ atoms to form a mixture of distorted edge and corner-sharing OPd4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pd+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pd+2.29+ atoms.