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Title: Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to two equivalent N3- and three O2- atoms. Both La–N bond lengths are 2.57 Å. There are one shorter (2.43 Å) and two longer (2.52 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. Both Ti–N bond lengths are 1.94 Å. There are two shorter (2.01 Å) and two longer (2.11 Å) Ti–O bond lengths. N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.

Publication Date:
Other Number(s):
mp-1222738
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; LaTiNO2; La-N-O-Ti
OSTI Identifier:
1745405
DOI:
https://doi.org/10.17188/1745405

Citation Formats

The Materials Project. Materials Data on LaTiNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745405.
The Materials Project. Materials Data on LaTiNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1745405
The Materials Project. 2020. "Materials Data on LaTiNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1745405. https://www.osti.gov/servlets/purl/1745405. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745405,
title = {Materials Data on LaTiNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTiO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to two equivalent N3- and three O2- atoms. Both La–N bond lengths are 2.57 Å. There are one shorter (2.43 Å) and two longer (2.52 Å) La–O bond lengths. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. Both Ti–N bond lengths are 1.94 Å. There are two shorter (2.01 Å) and two longer (2.11 Å) Ti–O bond lengths. N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1745405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}