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Ti3As crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent As atoms. Both Ti–Ti bond lengths are 2.51 Å. All Ti–As bond lengths are 2.81 Å. As is bonded to twelve equivalent Ti atoms to form a mixture of face and edge-sharing AsTi12 cuboctahedra.
Ti3As crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent As atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ti–As bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.62–2.65 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Ti–As bond distances ranging from 2.56–2.70 Å. As is bonded in a 9-coordinate geometry to nine Ti atoms.