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Title: Materials Data on CaZr2PbO6 by Materials Project

Abstract

CaZr2PbO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twentieth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1227884
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; CaZr2PbO6; Ca-O-Pb-Zr
OSTI Identifier:
1676814
DOI:
https://doi.org/10.17188/1676814

Citation Formats

The Materials Project. Materials Data on CaZr2PbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676814.
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The Materials Project. Materials Data on CaZr2PbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1676814
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The Materials Project. 2020. "Materials Data on CaZr2PbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1676814. https://www.osti.gov/servlets/purl/1676814. Pub date:Fri May 01 00:00:00 EDT 2020
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@article{osti_1676814,
title = {Materials Data on CaZr2PbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZr2PbO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twentieth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom.},
doi = {10.17188/1676814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1676814
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