Materials Data on Ca2PdWO6 by Materials Project

Ca2WPdO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PdO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Pd–O bond distances ranging from 2.13–2.32 Å. In the second Pd2+ site, Pd2+ is bonded to six O2- atoms to form PdO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Pd–O bond distances ranging from 2.14–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W6+, and one Pd2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Pd2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Pd2+ atom.