Materials Data on V4Pb3O3F19 by Materials Project

Abstract

V4Pb3O3F19 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. In the third V+4.75+ site, V+4.75+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.83–1.89 Å. In the fourth V+4.75+ site, V+4.75+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.83–1.93 Å. There are three 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 2.46–2.97 Å. In the second 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 2.44–2.91 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.44–2.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and two Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V+4.75+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V+4.75+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one V+4.75+ and one Pb2+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V+4.75+ and one Pb2+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.75+ and one Pb2+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V+4.75+ and one Pb2+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V+4.75+ and one Pb2+ atom. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms.