Materials Data on VPbF5 by Materials Project

Abstract

VPbF5 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first 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 1.87–1.99 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 43°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the third 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 1.86–1.96 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of V–F bond distances ranging from 1.90–2.02 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.33–2.98 Å. In the second 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 2.45–3.13 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one V3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one V3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two Pb2+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one V3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two V3+ and one Pb2+ atom.