Materials Data on KCaBr3 by Materials Project

Abstract

KCaBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are a spread of K–Br bond distances ranging from 3.97–4.13 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ca–Br bond distances ranging from 2.85–2.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms. In the third Br1- site, Br1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.