DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CaZr4(PbO4)3 by Materials Project

Abstract

CaZr4(PbO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.44–2.48 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 2.44–2.48 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 22–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 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 21–30°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded tomore » six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 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 22–30°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 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 23–30°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 22–30°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are six 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 2.50–2.71 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 2.52–2.68 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 2.56–2.66 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 2.54–2.68 Å. In the fifth 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 2.57–2.63 Å. In the sixth 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 2.51–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 two Zr4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. 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 two Zr4+ and two Pb2+ atoms. 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 two Zr4+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228065
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; CaZr4(PbO4)3; Ca-O-Pb-Zr
OSTI Identifier:
1696124
DOI:
https://doi.org/10.17188/1696124

Citation Formats

The Materials Project. Materials Data on CaZr4(PbO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1696124.
The Materials Project. Materials Data on CaZr4(PbO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1696124
The Materials Project. 2019. "Materials Data on CaZr4(PbO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1696124. https://www.osti.gov/servlets/purl/1696124. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1696124,
title = {Materials Data on CaZr4(PbO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZr4(PbO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.44–2.48 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 2.44–2.48 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 22–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 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 21–30°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 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 22–30°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 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 23–30°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 22–30°. There are a spread of Zr–O bond distances ranging from 2.08–2.23 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 21–32°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are six 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 2.50–2.71 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 2.52–2.68 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 2.56–2.66 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 2.54–2.68 Å. In the fifth 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 2.57–2.63 Å. In the sixth 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 2.51–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 two Zr4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. 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 two Zr4+ and two Pb2+ atoms. 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 two Zr4+ and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. 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 in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms.},
doi = {10.17188/1696124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}