Materials Data on KAgBr3 by Materials Project
KAgBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded to twelve 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 AgBr6 octahedra. There are a spread of K–Br bond distances ranging from 3.74–3.91 Å. Ag2+ is bonded to six Br1- atoms to form AgBr6 octahedra that share corners with six equivalent AgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ag–Br bond lengths are 2.71 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br1- site, Br1- is bonded to four equivalent K1+ and two equivalent Ag2+ atoms to form a mixture of distorted corner, edge, and face-sharing BrK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.