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Title: Materials Data on PbWO4 by Materials Project

Abstract

PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.84–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Pb2+ sites. In the first 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 2.49–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded inmore » a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to two equivalent W6+ and two Pb2+ atoms to form distorted edge-sharing OPb2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-641415
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PbWO4; O-Pb-W
OSTI Identifier:
1280029
DOI:
https://doi.org/10.17188/1280029

Citation Formats

The Materials Project. Materials Data on PbWO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280029.
The Materials Project. Materials Data on PbWO4 by Materials Project. United States. doi:https://doi.org/10.17188/1280029
The Materials Project. 2020. "Materials Data on PbWO4 by Materials Project". United States. doi:https://doi.org/10.17188/1280029. https://www.osti.gov/servlets/purl/1280029. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280029,
title = {Materials Data on PbWO4 by Materials Project},
author = {The Materials Project},
abstractNote = {PbWO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.84–2.20 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. There are two inequivalent Pb2+ sites. In the first 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 2.49–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–3.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded to two equivalent W6+ and two Pb2+ atoms to form distorted edge-sharing OPb2W2 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Pb2+ atoms.},
doi = {10.17188/1280029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}