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Title: Materials Data on TcPbO3 by Materials Project

Abstract

TcPbO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the second Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the third Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Tc–O bond lengths are 1.99 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ ismore » bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tc4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two equivalent Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-687205
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; TcPbO3; O-Pb-Tc
OSTI Identifier:
1284422
DOI:
10.17188/1284422

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TcPbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284422.
Persson, Kristin, & Project, Materials. Materials Data on TcPbO3 by Materials Project. United States. doi:10.17188/1284422.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TcPbO3 by Materials Project". United States. doi:10.17188/1284422. https://www.osti.gov/servlets/purl/1284422. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1284422,
title = {Materials Data on TcPbO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TcPbO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the second Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.98 Å) and four longer (1.99 Å) Tc–O bond length. In the third Tc4+ site, Tc4+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Tc–O bond lengths are 1.99 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are two shorter (2.64 Å) and four longer (2.65 Å) Pb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tc4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc4+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1284422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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