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Materials Data on RbPbF3 by Materials Project

RbPbF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two RbPbF3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.01 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form distorted corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.20–2.54 Å. In the second Pb2+ site, Pb2+ is bonded to five F1- atoms to form corner-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.19–2.54 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on RbPbF3 by Materials Project

RbPbF3 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 PbF6 octahedra. All Rb–F bond lengths are 3.44 Å. Pb2+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent PbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.43 Å. F1- is bonded to four equivalent Rb1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner, edge, and face-sharing FRb4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

Materials Data on RbPbF3 by Materials Project

RbPbF3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Pb–F bond distances ranging from 2.38–2.62 Å. In the second Pb2+ site, Pb2+ is bonded to six F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Pb–F bond distances ranging from 2.38–2.58 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the second F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the third F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the fourth F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the fifth F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra. In the sixth F1- site, F1- is bonded to two Rb1+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FRb2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on RbPbF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗