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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAuBr4 by Materials Project

KAuBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.95 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAuBr3 by Materials Project

KAuBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AuBr6 octahedra. All K–Br bond lengths are 3.83 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 Å. Br1- is bonded to four equivalent K1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Au3Br8 by Materials Project

K3Au3Br8 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and 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 Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.84 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.35–3.83 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 Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.50–3.32 Å. In the second Au+1.67+ site, Au+1.67+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Au–Br bond distances ranging from 2.45–3.48 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Au+1.67+ atoms. In the second Br1- site, Br1- is bonded to four K1+ and two Au+1.67+ atoms to form a mixture of distorted edge and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two K1+ and two Au+1.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Au+1.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3AuBr6 by Materials Project

K3AuBr6 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 Br1- atoms to form distorted KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 4.08 Å. In the second K1+ site, K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.11 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.66 Å. Br1- is bonded in a linear geometry to five K1+ and one Au3+ atom.

36 MATERIALS SCIENCE↗