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DOE OSTI2020

Materials Data on CsAu2F7 by Materials Project

CsAu2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.13–3.41 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Au–F bond distances ranging from 1.94–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Au3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsAuF4 by Materials Project

CsAuF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 2.98–3.55 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four F1- atoms. All Au–F bond lengths are 1.97 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Au–F bond lengths are 1.97 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Au3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Au3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsAuF3 by Materials Project

CsAuF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent AuF6 octahedra. All Cs–F bond lengths are 3.23 Å. Au2+ is bonded to six equivalent F1- atoms to form AuF6 octahedra that share corners with six equivalent AuF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–F bond lengths are 2.28 Å. F1- is bonded to four equivalent Cs1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing FCs4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗