Materials Data on Rb2BiF5 by Materials Project

Abstract

Rb2BiF5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.56 Å. Bi3+ is bonded to six F1- atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–F bond distances ranging from 2.24–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+ and one Bi3+ atom.