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Title: Materials Data on BaZr2Ti3Pb4O15 by Materials Project

Abstract

BaZr2Ti3Pb4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with five ZrO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Zr–O bond distances ranging from 2.01–2.41 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Zr–O bond distances ranging from 1.98–2.44 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.05 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to fivemore » O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.06 Å. There are four 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 2.52–3.07 Å. In the second 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 2.50–2.90 Å. In the third 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 2.46–2.92 Å. In the fourth 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 2.45–3.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Zr4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ti4+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Zr4+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Zr4+, and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ti4+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227980
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; BaZr2Ti3Pb4O15; Ba-O-Pb-Ti-Zr
OSTI Identifier:
1672575
DOI:
https://doi.org/10.17188/1672575

Citation Formats

The Materials Project. Materials Data on BaZr2Ti3Pb4O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672575.
The Materials Project. Materials Data on BaZr2Ti3Pb4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1672575
The Materials Project. 2019. "Materials Data on BaZr2Ti3Pb4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1672575. https://www.osti.gov/servlets/purl/1672575. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1672575,
title = {Materials Data on BaZr2Ti3Pb4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {BaZr2Ti3Pb4O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with five ZrO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Zr–O bond distances ranging from 2.01–2.41 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Zr–O bond distances ranging from 1.98–2.44 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.05 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.06 Å. There are four 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 2.52–3.07 Å. In the second 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 2.50–2.90 Å. In the third 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 2.46–2.92 Å. In the fourth 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 2.45–3.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Zr4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ti4+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Zr4+, and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Zr4+, and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ti4+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Pb2+ atoms.},
doi = {10.17188/1672575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}