DOI: 10.17188/1303610
title: Materials Data on Ti2N2O by Materials Project

description: Ti2N2O is Ilmenite-like structured and 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 to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Ti–N bond distances ranging from 1.96–1.99 Å. There are a spread of Ti–O bond distances ranging from 2.07–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 pentagonal pyramids that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–N bond distances ranging from 1.94–2.03 Å. There are a spread of Ti–O bond distances ranging from 2.05–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN5O octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN5O octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–N bond distances ranging from 2.02–2.05 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ti–N bond distances ranging from 1.92–2.04 Å. There are a spread of Ti–O bond distances ranging from 2.03–2.18 Å. In the sixth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra, edges with four TiN3O3 octahedra, and edges with two TiN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ti–N bond distances ranging from 1.99–2.09 Å. The Ti–O bond length is 2.16 Å. In the seventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra, corners with two TiN3O3 pentagonal pyramids, and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (1.97 Å) and one longer (2.10 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 2.03–2.05 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN3O3 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN4O2 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 1.95–2.07 Å. There are one shorter (2.08 Å) and one longer (2.16 Å) Ti–O bond lengths. In the tenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ti–N bond distances ranging from 2.01–2.08 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Ti–O bond lengths. In the eleventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 2.00–2.06 Å. There are one shorter (2.09 Å) and one longer (2.14 Å) Ti–O bond lengths. In the twelfth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with five TiN4O2 octahedra, a cornercorner with one TiN3O3 pentagonal pyramid, edges with five TiN3O3 octahedra, and an edgeedge with one TiN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.08 Å. The Ti–O bond length is 2.17 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ti–N bond distances ranging from 2.00–2.09 Å. The Ti–O bond length is 2.10 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 2.00–2.08 Å. The Ti–O bond length is 2.10 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ti–N bond distances ranging from 1.98–2.07 Å. There are one shorter (2.09 Å) and one longer (2.13 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 2.01–2.11 Å. The Ti–O bond length is 2.10 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with three OTi4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with ten NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the second O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with five OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the third O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with eight NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with four OTi4 trigonal pyramids, corners with six NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4