Materials Data on Ti3N2O3 by Materials Project

Abstract

Ti3N2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form distorted TiN2O4 octahedra that share corners with four TiN2O4 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are one shorter (1.97 Å) and one longer (2.06 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 22–57°. There are two shorter (1.98 Å) and one longer (2.05 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form distorted TiN3O3 octahedra that share corners with four TiN3O3 octahedra and edges with six TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There is one shorter (1.91 Å) and two longer (2.01 Å) Ti–N bond length. There are a spread of Ti–O bond distances ranging from 1.90–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are one shorter (1.99 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.97–2.05 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 octahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are two shorter (1.99 Å) and one longer (2.04 Å) Ti–N bond lengths. There are a spread of Ti–O bond distances ranging from 1.92–2.33 Å. In the sixth Ti4+ site, Ti4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing TiN2O4 octahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are one shorter (1.90 Å) and one longer (2.14 Å) Ti–N bond lengths. There are three shorter (1.98 Å) and one longer (2.14 Å) Ti–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share a cornercorner with one OTi4 trigonal pyramid, corners with two equivalent NTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three NTi4 trigonal pyramids and edges with two equivalent OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing NTi4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one NTi4 trigonal pyramid, corners with two equivalent OTi4 trigonal pyramids, and edges with two equivalent NTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms.