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Title: Materials Data on Ca3Ti4PbO12 by Materials Project

Abstract

Ca3Ti4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There aremore » a spread of Pb–O bond distances ranging from 2.48–2.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1227856
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; Ca3Ti4PbO12; Ca-O-Pb-Ti
OSTI Identifier:
1711266
DOI:
https://doi.org/10.17188/1711266

Citation Formats

The Materials Project. Materials Data on Ca3Ti4PbO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711266.
The Materials Project. Materials Data on Ca3Ti4PbO12 by Materials Project. United States. doi:https://doi.org/10.17188/1711266
The Materials Project. 2020. "Materials Data on Ca3Ti4PbO12 by Materials Project". United States. doi:https://doi.org/10.17188/1711266. https://www.osti.gov/servlets/purl/1711266. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711266,
title = {Materials Data on Ca3Ti4PbO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ti4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. Pb2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Ti4+, and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms.},
doi = {10.17188/1711266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}