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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbFeF3 by Materials Project

RbFeF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent FeF6 octahedra. All Rb–F bond lengths are 2.98 Å. Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeF4 by Materials Project

RbFeF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.11 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.98 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeF4 by Materials Project

RbFeF4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.06 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.91 Å) and four longer (1.99 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗