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Title: Materials Data on NaLaTiO4 by Materials Project

Abstract

NaLaTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.68 Å) Na–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ 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 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-6514
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; NaLaTiO4; La-Na-O-Ti
OSTI Identifier:
1281060
DOI:
https://doi.org/10.17188/1281060

Citation Formats

The Materials Project. Materials Data on NaLaTiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281060.
The Materials Project. Materials Data on NaLaTiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1281060
The Materials Project. 2020. "Materials Data on NaLaTiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1281060. https://www.osti.gov/servlets/purl/1281060. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1281060,
title = {Materials Data on NaLaTiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLaTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO5 square pyramids. There are one shorter (2.31 Å) and four longer (2.68 Å) Na–O bond lengths. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.73 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (1.95 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent La3+ 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 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1281060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}