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TiOs is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent Os2- atoms. All Ti–Os bond lengths are 2.68 Å. Os2- is bonded in a body-centered cubic geometry to eight equivalent Ti2+ atoms.
Ti3Os is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Ti and four equivalent Os atoms to form a mixture of distorted corner, edge, and face-sharing TiTi4Os4 tetrahedra. All Ti–Ti bond lengths are 2.73 Å. All Ti–Os bond lengths are 2.73 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Os atoms. All Ti–Os bond lengths are 3.16 Å. Os is bonded in a distorted body-centered cubic geometry to fourteen Ti atoms.