skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LaTiNO2 by Materials Project

Abstract

LaTiO2N crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La3+ is bonded to four equivalent N3- and seven O2- atoms to form distorted LaN4O7 cuboctahedra that share corners with ten equivalent LaN4O7 cuboctahedra, edges with two equivalent LaN4O7 cuboctahedra, edges with two equivalent TiN2O4 octahedra, faces with four equivalent LaN4O7 cuboctahedra, and faces with six equivalent TiN2O4 octahedra. All La–N bond lengths are 2.84 Å. There are a spread of La–O bond distances ranging from 2.58–2.82 Å. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form TiN2O4 octahedra that share corners with six equivalent TiN2O4 octahedra, edges with two equivalent LaN4O7 cuboctahedra, and faces with six equivalent LaN4O7 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Ti–N bond lengths are 1.93 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) Ti–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in amore » 2-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-1178120
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:
1713743
DOI:
https://doi.org/10.17188/1713743

Citation Formats

The Materials Project. Materials Data on LaTiNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1713743.
The Materials Project. Materials Data on LaTiNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1713743
The Materials Project. 2020. "Materials Data on LaTiNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1713743. https://www.osti.gov/servlets/purl/1713743. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1713743,
title = {Materials Data on LaTiNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaTiO2N crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. La3+ is bonded to four equivalent N3- and seven O2- atoms to form distorted LaN4O7 cuboctahedra that share corners with ten equivalent LaN4O7 cuboctahedra, edges with two equivalent LaN4O7 cuboctahedra, edges with two equivalent TiN2O4 octahedra, faces with four equivalent LaN4O7 cuboctahedra, and faces with six equivalent TiN2O4 octahedra. All La–N bond lengths are 2.84 Å. There are a spread of La–O bond distances ranging from 2.58–2.82 Å. Ti4+ is bonded to two equivalent N3- and four O2- atoms to form TiN2O4 octahedra that share corners with six equivalent TiN2O4 octahedra, edges with two equivalent LaN4O7 cuboctahedra, and faces with six equivalent LaN4O7 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. Both Ti–N bond lengths are 1.93 Å. There are two shorter (1.96 Å) and two longer (2.08 Å) Ti–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1713743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}