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Title: Materials Data on KV3(PbO3)4 by Materials Project

Abstract

KPb4(VO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.76 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 2.41–3.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distortedmore » single-bond geometry to one K1+, one V5+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and two Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223484
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; KV3(PbO3)4; K-O-Pb-V
OSTI Identifier:
1681241
DOI:
https://doi.org/10.17188/1681241

Citation Formats

The Materials Project. Materials Data on KV3(PbO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681241.
The Materials Project. Materials Data on KV3(PbO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1681241
The Materials Project. 2020. "Materials Data on KV3(PbO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1681241. https://www.osti.gov/servlets/purl/1681241. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1681241,
title = {Materials Data on KV3(PbO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KPb4(VO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.08 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.25–2.76 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 2.41–3.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one V5+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one V5+, and two Pb2+ atoms.},
doi = {10.17188/1681241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}