DOE OSTI2020
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 2.65–2.88 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.40 Å. Pd is bonded to six O atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pd–O bond distances ranging from 2.06–2.09 Å. There are six inequivalent O sites. In the first 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 1.40 Å. In the second 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 1.40 Å. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Pd, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba, one Pd, and one O atom. In the fifth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra.