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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsPdCl3 by Materials Project

CsPdCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.66–3.91 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Pd–Cl bond distances ranging from 2.30–2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsPdCl3 by Materials Project

CsPdCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight PdCl6 octahedra. All Cs–Cl bond lengths are 3.58 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.54 Å. In the second Pd2+ site, Pd2+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share corners with six equivalent PdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–Cl bond lengths are 2.52 Å. Cl1- is bonded to four equivalent Cs1+ and two Pd2+ atoms to form a mixture of distorted corner, edge, and face-sharing ClCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗