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Title: Materials Data on VBi(PbO3)2 by Materials Project

Abstract

Pb2BiVO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and corners with three PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one PbO5 square pyramid. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that sharemore » corners with two equivalent BiO6 pentagonal pyramids and corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.70 Å. In the second 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 2.43–3.00 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.85 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 2.40–3.18 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.24 Å. In the sixth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.84 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 2.46–2.95 Å. In the eighth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one BiO6 pentagonal pyramid and corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.67 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three PbO5 square pyramids and corners with two equivalent VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.78 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-704114
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; VBi(PbO3)2; Bi-O-Pb-V
OSTI Identifier:
1285669
DOI:
https://doi.org/10.17188/1285669

Citation Formats

The Materials Project. Materials Data on VBi(PbO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285669.
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The Materials Project. Materials Data on VBi(PbO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285669
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The Materials Project. 2020. "Materials Data on VBi(PbO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285669. https://www.osti.gov/servlets/purl/1285669. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1285669,
title = {Materials Data on VBi(PbO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb2BiVO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and corners with three PbO5 square pyramids. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one PbO5 square pyramid. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent BiO6 pentagonal pyramids and corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.70 Å. In the second 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 2.43–3.00 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.85 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 2.40–3.18 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.24 Å. In the sixth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.84 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 2.46–2.95 Å. In the eighth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share a cornercorner with one BiO6 pentagonal pyramid and corners with three VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.67 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three PbO5 square pyramids and corners with two equivalent VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.78 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, two Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three Pb2+ atoms. In the fifteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, one Pb2+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+, two Pb2+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Pb2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi2Pb2 tetrahedra.},
doi = {10.17188/1285669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1285669
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