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Title: Materials Data on BaPr2Ti3O10 by Materials Project

Abstract

BaPr2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.32 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 0–27°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Ti4+ atoms. In the second O2- site,more » O2- is bonded in a distorted linear geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OPr2Ti2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-557074
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaPr2Ti3O10; Ba-O-Pr-Ti
OSTI Identifier:
1269685
DOI:
10.17188/1269685

Citation Formats

The Materials Project. Materials Data on BaPr2Ti3O10 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269685.
The Materials Project. Materials Data on BaPr2Ti3O10 by Materials Project. United States. doi:10.17188/1269685.
The Materials Project. 2017. "Materials Data on BaPr2Ti3O10 by Materials Project". United States. doi:10.17188/1269685. https://www.osti.gov/servlets/purl/1269685. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1269685,
title = {Materials Data on BaPr2Ti3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPr2Ti3O10 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.99 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.32 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 0–27°. There are a spread of Ti–O bond distances ranging from 1.94–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Pr3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OPr2Ti2 tetrahedra.},
doi = {10.17188/1269685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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