Materials Data on Ba2Ca(PdO2)3 by Materials Project

Abstract

Ba2Ca(PdO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.87 Å) and two longer (3.26 Å) Ba–O bond lengths. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.39 Å) and two longer (2.46 Å) Ca–O bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, one Ca2+, and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2CaPd2 square pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ca2+, and two equivalent Pd2+ atoms.