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 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (1.92 Å) and one longer (2.13 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Ti–N bond distances ranging from 1.71–2.03 Å. There is one shorter (1.84 Å) and one longer (1.99 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded in a 1-coordinate geometry to two N3- and two O2- atoms. There are one shorter (2.00 Å) and one longer (2.33 Å) Ti–N bond lengths. There is one shorter (1.76 Å) and one longer (2.11 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to three N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.63–2.55 Å. The Ti–O bond length is 1.85 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 3-coordinate geometry to one Ti4+, two N3-, and two O2- atoms. The Ti–Ti bond length is 2.06 Å. There are one shorter (2.14 Å) and one longer (2.52 Å) Ti–N bond lengths. There are one shorter (1.98 Å) and one longer (2.22 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.47–1.98 Å. The Ti–O bond length is 2.23 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to two Ti4+, four N3-, and four O2- atoms. The Ti–Ti bond length is 2.05 Å. There are a spread of Ti–N bond distances ranging from 2.26–2.39 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.62 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 8-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ti–N bond distances ranging from 1.88–2.29 Å. There are one shorter (1.87 Å) and one longer (2.17 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ti–N bond distances ranging from 1.72–2.11 Å. In the tenth Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to four N3- atoms. There are a spread of Ti–N bond distances ranging from 1.31–2.36 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.93–2.42 Å. The Ti–O bond length is 1.45 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to three Ti4+, four N3-, and three O2- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Ti–Ti bond lengths. There are a spread of Ti–N bond distances ranging from 2.19–2.44 Å. There are a spread of Ti–O bond distances ranging from 1.99–2.58 Å. In the thirteenth Ti4+ site, Ti4+ is bonded in a 2-coordinate geometry to four N3- and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.44–2.21 Å. The Ti–O bond length is 1.69 Å. In the fourteenth Ti4+ site, Ti4+ is bonded in a 1-coordinate geometry to one Ti4+, three N3-, and three O2- atoms. There are a spread of Ti–N bond distances ranging from 1.91–2.24 Å. There are a spread of Ti–O bond distances ranging from 1.61–2.41 Å. In the fifteenth Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to one Ti4+, five N3-, and one O2- atom. There are a spread of Ti–N bond distances ranging from 1.86–2.62 Å. The Ti–O bond length is 2.41 Å. In the sixteenth 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 1.88–2.18 Å. There are one shorter (1.90 Å) and one longer (2.22 Å) Ti–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two Ti4+ and one N3- atom. The N–N bond length is 2.28 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ti4+ and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) N–O bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to four Ti4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to two Ti4+ and one N3- atom. The N–N bond length is 2.15 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and one N3- atom. The N–N bond length is 2.22 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to three Ti4+ and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.21 Å) N–O bond lengths. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and three N3- atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Ti4+ atoms. In the fifteenth N3- site, N3- is bonded in a 7-coordinate geometry to four Ti4+, one N3-, and two O2- atoms. The N–N bond length is 1.78 Å. There are one shorter (1.83 Å) and one longer (2.28 Å) N–O bond lengths. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Ti4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ti4+, two 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+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ti4+, one N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ti4+ and one N3- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ti4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Ti4+ atoms.