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Title: Materials Data on Ti3N2O3 by Materials Project

Abstract

Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+more » atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-755054
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; Ti3N2O3; N-O-Ti
OSTI Identifier:
1289748
DOI:
https://doi.org/10.17188/1289748

Citation Formats

The Materials Project. Materials Data on Ti3N2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289748.
The Materials Project. Materials Data on Ti3N2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1289748
The Materials Project. 2020. "Materials Data on Ti3N2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1289748. https://www.osti.gov/servlets/purl/1289748. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289748,
title = {Materials Data on Ti3N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two equivalent N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six equivalent TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. Both Ti–N bond lengths are 2.02 Å. There are two shorter (1.99 Å) and two longer (2.01 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are two shorter (2.00 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.95–2.21 Å. N3- is bonded to four Ti4+ atoms to form a mixture of edge and corner-sharing NTi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.},
doi = {10.17188/1289748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}