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Title: 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 bondedmore » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-744832
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; V3HPb5O13; H-O-Pb-V
OSTI Identifier:
1288334
DOI:
https://doi.org/10.17188/1288334

Citation Formats

The Materials Project. Materials Data on V3HPb5O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288334.
The Materials Project. Materials Data on V3HPb5O13 by Materials Project. United States. doi:https://doi.org/10.17188/1288334
The Materials Project. 2020. "Materials Data on V3HPb5O13 by Materials Project". United States. doi:https://doi.org/10.17188/1288334. https://www.osti.gov/servlets/purl/1288334. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1288334,
title = {Materials Data on V3HPb5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1288334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}