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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAuI4 by Materials Project

KAuI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.68–3.86 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four I1- atoms. All Au–I bond lengths are 2.68 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four I1- atoms. All Au–I bond lengths are 2.69 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent K1+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing IK3Au tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the fourth I1- site, I1- is bonded in a water-like geometry to one K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuI3 by Materials Project

KAuI3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of K–I bond distances ranging from 3.72–4.00 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four I1- atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.62–3.69 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au2+ atom. In the second I1- site, I1- is bonded to three equivalent K1+ and two Au2+ atoms to form distorted corner-sharing IK3Au2 square pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and two Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Au3I8 by Materials Project

K3Au3I8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of K–I bond distances ranging from 3.63–4.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.58–4.07 Å. There are two inequivalent Au+1.67+ sites. In the first Au+1.67+ site, Au+1.67+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Au–I bond distances ranging from 2.69–3.57 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five I1- atoms. There are a spread of Au–I bond distances ranging from 2.59–3.72 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second I1- site, I1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted corner and edge-sharing IK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.

36 MATERIALS SCIENCE↗