Materials Data on Rb3FeF3 by Materials Project
Rb3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.95–3.35 Å. In the second Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.80 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.38 Å. In the fourth Rb site, Rb is bonded in a T-shaped geometry to three F atoms. There are a spread of Rb–F bond distances ranging from 2.64–2.76 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.92–3.24 Å. In the sixth Rb site, Rb is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.12–2.14 Å. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are a spread of Fe–F bond distances ranging from 2.13–2.16 Å. There are six inequivalent F sites. In the first F site, F is bonded to five Rb and one Fe atom to form distorted corner-sharing FRb5Fe octahedra. The corner-sharing octahedral tilt angles are 8°. In the second F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the third F site, F is bonded in a 5-coordinate geometry to four Rb and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three Rb and one Fe atom. In the sixth F site, F is bonded in a 6-coordinate geometry to five Rb and one Fe atom.