Materials Data on RbPbF3 by Materials Project

Abstract

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.