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Title: Materials Data on Na2Nd2Ti3O10 by Materials Project

Abstract

Na2Nd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with eight equivalent NdO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.52–2.90 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 1.76–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2-more » site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-6119
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; Na2Nd2Ti3O10; Na-Nd-O-Ti
OSTI Identifier:
1277715
DOI:
https://doi.org/10.17188/1277715

Citation Formats

The Materials Project. Materials Data on Na2Nd2Ti3O10 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1277715.
The Materials Project. Materials Data on Na2Nd2Ti3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1277715
The Materials Project. 2017. "Materials Data on Na2Nd2Ti3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1277715. https://www.osti.gov/servlets/purl/1277715. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1277715,
title = {Materials Data on Na2Nd2Ti3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Nd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–3.01 Å. Nd3+ is bonded to twelve O2- atoms to form distorted NdO12 cuboctahedra that share corners with eight equivalent NdO12 cuboctahedra, faces with five equivalent NdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.52–2.90 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 1.76–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (1.94 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two Ti4+ atoms.},
doi = {10.17188/1277715},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}