Materials Data on V3Pb5F19 by Materials Project

Abstract

V3Pb5F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.95–2.00 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–F bond distances ranging from 1.93–1.97 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–3.00 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and three Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and three equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and two equivalent Pb2+ atoms.