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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsAuCl3 by Materials Project

CsAuCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-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 equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.68 Å. Au2+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.60 Å. Cl1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAuCl3 by Materials Project

CsAuCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent AuCl6 octahedra. There are four shorter (3.83 Å) and eight longer (3.92 Å) Cs–Cl bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Cl1- atoms to form AuCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.32 Å) and four longer (3.01 Å) Au–Cl bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Au2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.

36 MATERIALS SCIENCE↗