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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAuCl4 by Materials Project

KAuCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.71 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AuCl6 by Materials Project

K3AuCl6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.87 Å. In the second K1+ site, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.96 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to five K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗