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Title: Materials Data on Nd3Ti4O12 by Materials Project

Abstract

Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.61 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Nd–O bond lengths. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.77 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry tomore » one Nd+2.67+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1220252
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; Nd3Ti4O12; Nd-O-Ti
OSTI Identifier:
1732898
DOI:
https://doi.org/10.17188/1732898

Citation Formats

The Materials Project. Materials Data on Nd3Ti4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732898.
The Materials Project. Materials Data on Nd3Ti4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1732898
The Materials Project. 2020. "Materials Data on Nd3Ti4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1732898. https://www.osti.gov/servlets/purl/1732898. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732898,
title = {Materials Data on Nd3Ti4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Ti4O12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.61 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.71 Å) Nd–O bond lengths. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.77 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1732898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}