Materials Data on V3HPb5O13 by Materials Project

Abstract

Pb5(VO4)3OH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–3.03 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.53 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.53 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.53 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 2.59 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 2.60 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 2.60 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.73 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.73 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 2.73 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.76 Å. The O–Pb bond length is 2.72 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.76 Å. The O–Pb bond length is 2.72 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.76 Å. The O–Pb bond length is 2.72 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.74 Å. The O–Pb bond length is 3.14 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 3.13 Å. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–V bond length is 1.75 Å. The O–Pb bond length is 3.14 Å. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 3.03 Å. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 3.03 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. The O–Pb bond length is 3.03 Å. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one H1+ atom.