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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.
TiOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Ti–Os bond distances ranging from 2.98–3.03 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Ti4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsTi6Os6 cuboctahedra. All Os–Os bond lengths are 2.60 Å. In the second Os2- site, Os2- is bonded to six equivalent Ti4+ and six Os2- atoms to form a mixture of corner, edge, and face-sharing OsTi6Os6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.67 Å) Os–Os bond lengths.