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Ti3O crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one Ti3O ribbon oriented in the (0, 0, 1) direction. Ti is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to six equivalent Ti atoms to form face-sharing OTi6 octahedra.
Ti3O is Bismuth triodide-like structured and crystallizes in the trigonal P312 space group. The structure is two-dimensional and consists of three Ti3O sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to two equivalent O atoms. Both Ti–O bond lengths are 2.12 Å. O is bonded to six Ti atoms to form edge-sharing OTi6 octahedra.