Materials Data on BaPdO5 by Materials Project

Abstract

BaPdO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. Pd is bonded in a square co-planar geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 1.87–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra.