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Title: Materials Data on Ti2N2O by Materials Project

Abstract

Ti2N2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share a cornercorner with one TiN6 octahedra and edges with six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six TiNO5 octahedra and edges with eight TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 2.05–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 1.96–2.21 Å. In the fourth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with two equivalent TiN6 octahedra and edges with nine TiNO5more » octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–N bond distances ranging from 2.02–2.19 Å. The Ti–O bond length is 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. In the fourth N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-776387
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; Ti2N2O; N-O-Ti
OSTI Identifier:
1304254
DOI:
10.17188/1304254

Citation Formats

The Materials Project. Materials Data on Ti2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304254.
The Materials Project. Materials Data on Ti2N2O by Materials Project. United States. doi:10.17188/1304254.
The Materials Project. 2020. "Materials Data on Ti2N2O by Materials Project". United States. doi:10.17188/1304254. https://www.osti.gov/servlets/purl/1304254. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304254,
title = {Materials Data on Ti2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2N2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to one N3- and five O2- atoms to form TiNO5 octahedra that share a cornercorner with one TiN6 octahedra and edges with six TiNO5 octahedra. The corner-sharing octahedral tilt angles are 18°. The Ti–N bond length is 2.00 Å. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six TiNO5 octahedra and edges with eight TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 2.05–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TiN6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Ti–N bond distances ranging from 1.96–2.21 Å. In the fourth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with two equivalent TiN6 octahedra and edges with nine TiNO5 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ti–N bond distances ranging from 2.02–2.19 Å. The Ti–O bond length is 1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. In the fourth N3- site, N3- is bonded to five Ti4+ atoms to form a mixture of edge and corner-sharing NTi5 square pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms.},
doi = {10.17188/1304254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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