Materials Data on B2PdO4 by Materials Project

Abstract

PdB2O4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 2.01–2.07 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Pd2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+ and two B3+ atoms.