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Title: Materials Data on Zr4FeBiPb4O15 by Materials Project

Abstract

Zr4FePb4BiO15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 19–22°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.23 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 19–22°. 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 ZrO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. Fe3+ is bonded to six O2- atoms tomore » form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.30 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 2.46–2.84 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 2.53–2.71 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 2.45–2.80 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 2.52–2.75 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent 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 two equivalent Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+, one Pb2+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Pb2+, and one Bi3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1100812
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; Zr4FeBiPb4O15; Bi-Fe-O-Pb-Zr
OSTI Identifier:
1711716
DOI:
https://doi.org/10.17188/1711716

Citation Formats

The Materials Project. Materials Data on Zr4FeBiPb4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711716.
The Materials Project. Materials Data on Zr4FeBiPb4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1711716
The Materials Project. 2020. "Materials Data on Zr4FeBiPb4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1711716. https://www.osti.gov/servlets/purl/1711716. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711716,
title = {Materials Data on Zr4FeBiPb4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr4FePb4BiO15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four 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 19–22°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Zr–O bond distances ranging from 2.04–2.23 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 19–22°. 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 ZrO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Zr–O bond distances ranging from 2.06–2.21 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.30 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 2.46–2.84 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 2.53–2.71 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 2.45–2.80 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 2.52–2.75 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.75 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent 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 two equivalent Zr4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+, one Pb2+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+, one Fe3+, and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Pb2+, and one Bi3+ atom.},
doi = {10.17188/1711716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}