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Title: Materials Data on Nd3Ti4O12 by Materials Project

Abstract

Nd3Ti4O12 crystallizes in the orthorhombic Pnma 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 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 2-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-582794
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:
1277007
DOI:
https://doi.org/10.17188/1277007

Citation Formats

The Materials Project. Materials Data on Nd3Ti4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277007.
The Materials Project. Materials Data on Nd3Ti4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1277007
The Materials Project. 2020. "Materials Data on Nd3Ti4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1277007. https://www.osti.gov/servlets/purl/1277007. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1277007,
title = {Materials Data on Nd3Ti4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Ti4O12 crystallizes in the orthorhombic Pnma 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 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.68 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.56 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.35 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd+2.67+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd+2.67+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1277007},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}