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

Title: Materials Data on Ti2N2O by Materials Project

Abstract

Ti2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There is one shorter (1.71 Å) and one longer (2.01 Å) Ti–N bond length. There is one shorter (1.69 Å) and one longer (2.13 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.36 Å) and one longer (1.61 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.73–2.31 Å. In the third Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Ti4+, one N3-, and three O2- atoms. The Ti–Ti bond length is 2.18 Å. The Ti–N bond length is 1.75 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to one Ti4+, five N3-, and one O2- atom. The Ti–Ti bond length is 2.09 Å. There are a spread of Ti–N bond distances ranging from 1.70–2.40 Å. The Ti–O bondmore » length is 2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to three Ti4+, five N3-, and two O2- atoms. There are one shorter (1.93 Å) and one longer (2.17 Å) Ti–Ti bond lengths. There are a spread of Ti–N bond distances ranging from 1.97–2.46 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.81–2.27 Å. The Ti–O bond length is 2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to three N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.28–2.33 Å. The Ti–O bond length is 2.10 Å. In the eighth Ti4+ site, Ti4+ is bonded in a hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.73–2.04 Å. The Ti–O bond length is 1.96 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.83–2.18 Å. The Ti–O bond length is 2.24 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 10-coordinate geometry to two Ti4+, four N3-, and four O2- atoms. The Ti–Ti bond length is 2.07 Å. There are a spread of Ti–N bond distances ranging from 2.05–2.55 Å. There are a spread of Ti–O bond distances ranging from 2.06–2.47 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ti–N bond distances ranging from 1.95–2.20 Å. There is one shorter (1.87 Å) and one longer (2.10 Å) Ti–O bond length. In the twelfth Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to three N3- and two O2- atoms. There are a spread of Ti–N bond distances ranging from 1.30–2.09 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ti–O bond lengths. In the thirteenth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to three Ti4+, four N3-, and three O2- atoms. The Ti–Ti bond length is 2.03 Å. There are a spread of Ti–N bond distances ranging from 2.21–2.50 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.35 Å. In the fourteenth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Ti4+, three N3-, and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.82–2.20 Å. The Ti–O bond length is 2.16 Å. In the fifteenth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to one Ti4+, two N3-, and two O2- atoms. There is one shorter (1.65 Å) and one longer (1.85 Å) Ti–N bond length. There are one shorter (1.84 Å) and one longer (2.25 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Ti–N bond distances ranging from 1.41–2.01 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 2.12 Å. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 2.23 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ti4+ and two O2- atoms. There are one shorter (2.08 Å) and one longer (2.22 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 1.91 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Ti4+ and one O2- atom. The N–O bond length is 2.11 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and two O2- atoms. There are one shorter (1.79 Å) and one longer (2.29 Å) N–O bond lengths. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Ti4+ atoms. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to three Ti4+ and one O2- atom. The N–O bond length is 2.63 Å. In the eleventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ti4+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 2.26 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Ti4+ and one O2- atom. The N–O bond length is 2.14 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Ti4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 2.09–2.28 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Ti4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ti4+ and two N3- atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Ti4+, three N3-, and one O2- atom. The O–O bond length is 2.24 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Ti4+ and three N3- atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ti4+ and three N3- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ti4+ and three N3- atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ and one O2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775820
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:
1303617
DOI:
10.17188/1303617

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1303617.
Persson, Kristin, & Project, Materials. Materials Data on Ti2N2O by Materials Project. United States. doi:10.17188/1303617.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Ti2N2O by Materials Project". United States. doi:10.17188/1303617. https://www.osti.gov/servlets/purl/1303617. Pub date:Sun Aug 24 00:00:00 EDT 2014
@article{osti_1303617,
title = {Materials Data on Ti2N2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to two N3- and two O2- atoms. There is one shorter (1.71 Å) and one longer (2.01 Å) Ti–N bond length. There is one shorter (1.69 Å) and one longer (2.13 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.36 Å) and one longer (1.61 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.73–2.31 Å. In the third Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Ti4+, one N3-, and three O2- atoms. The Ti–Ti bond length is 2.18 Å. The Ti–N bond length is 1.75 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.26 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to one Ti4+, five N3-, and one O2- atom. The Ti–Ti bond length is 2.09 Å. There are a spread of Ti–N bond distances ranging from 1.70–2.40 Å. The Ti–O bond length is 2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to three Ti4+, five N3-, and two O2- atoms. There are one shorter (1.93 Å) and one longer (2.17 Å) Ti–Ti bond lengths. There are a spread of Ti–N bond distances ranging from 1.97–2.46 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.81–2.27 Å. The Ti–O bond length is 2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to three N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.28–2.33 Å. The Ti–O bond length is 2.10 Å. In the eighth Ti4+ site, Ti4+ is bonded in a hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.73–2.04 Å. The Ti–O bond length is 1.96 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.83–2.18 Å. The Ti–O bond length is 2.24 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 10-coordinate geometry to two Ti4+, four N3-, and four O2- atoms. The Ti–Ti bond length is 2.07 Å. There are a spread of Ti–N bond distances ranging from 2.05–2.55 Å. There are a spread of Ti–O bond distances ranging from 2.06–2.47 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ti–N bond distances ranging from 1.95–2.20 Å. There is one shorter (1.87 Å) and one longer (2.10 Å) Ti–O bond length. In the twelfth Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to three N3- and two O2- atoms. There are a spread of Ti–N bond distances ranging from 1.30–2.09 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ti–O bond lengths. In the thirteenth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to three Ti4+, four N3-, and three O2- atoms. The Ti–Ti bond length is 2.03 Å. There are a spread of Ti–N bond distances ranging from 2.21–2.50 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.35 Å. In the fourteenth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Ti4+, three N3-, and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.82–2.20 Å. The Ti–O bond length is 2.16 Å. In the fifteenth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to one Ti4+, two N3-, and two O2- atoms. There is one shorter (1.65 Å) and one longer (1.85 Å) Ti–N bond length. There are one shorter (1.84 Å) and one longer (2.25 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four N3- atoms. There are a spread of Ti–N bond distances ranging from 1.41–2.01 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 2.12 Å. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 2.23 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ti4+ and two O2- atoms. There are one shorter (2.08 Å) and one longer (2.22 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 1.91 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Ti4+ and one O2- atom. The N–O bond length is 2.11 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and two O2- atoms. There are one shorter (1.79 Å) and one longer (2.29 Å) N–O bond lengths. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Ti4+ atoms. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to three Ti4+ and one O2- atom. The N–O bond length is 2.63 Å. In the eleventh N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ti4+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and one O2- atom. The N–O bond length is 2.26 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Ti4+ and one O2- atom. The N–O bond length is 2.14 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Ti4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 2.09–2.28 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Ti4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ti4+ and two N3- atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Ti4+, three N3-, and one O2- atom. The O–O bond length is 2.24 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Ti4+ and three N3- atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ti4+ and three N3- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ti4+ and three N3- atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ and one O2- atom.},
doi = {10.17188/1303617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {8}
}

Dataset:

Save / Share: