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Title: Materials Data on BaNd2Ti3O10 by Materials Project

Abstract

BaNd2Ti3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.58 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.52 Å. Theremore » are four 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 1.77–2.33 Å. In the second 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 1.77–2.37 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-6285
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; BaNd2Ti3O10; Ba-Nd-O-Ti
OSTI Identifier:
1278908
DOI:
https://doi.org/10.17188/1278908

Citation Formats

The Materials Project. Materials Data on BaNd2Ti3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278908.
The Materials Project. Materials Data on BaNd2Ti3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1278908
The Materials Project. 2020. "Materials Data on BaNd2Ti3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1278908. https://www.osti.gov/servlets/purl/1278908. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278908,
title = {Materials Data on BaNd2Ti3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaNd2Ti3O10 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.76 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.96 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.58 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.52 Å. There are four 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 1.77–2.33 Å. In the second 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 1.77–2.37 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to two Nd3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.},
doi = {10.17188/1278908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}