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Ti3Sb 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 Sb atoms. Both Ti–Ti bond lengths are 2.61 Å. All Ti–Sb bond lengths are 2.92 Å. Sb is bonded to twelve equivalent Ti atoms to form a mixture of edge and face-sharing SbTi12 cuboctahedra.
TiSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner, edge, and face-sharing TiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–Sb bond lengths are 2.81 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ti3+ atoms.
TiSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing TiSb6 pentagonal pyramids. All Ti–Sb bond lengths are 2.83 Å. Sb3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing SbTi6 octahedra. The corner-sharing octahedral tilt angles are 46°.
Ti3Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.76 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.77 Å. In the third Ti site, Ti is bonded in a distorted q6 geometry to ten Ti atoms. Both Ti–Ti bond lengths are 2.63 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.
TiSb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to twelve Sb1- atoms to form TiSb12 cuboctahedra that share corners with four equivalent TiSb12 cuboctahedra, edges with eight equivalent TiSb12 cuboctahedra, edges with sixteen equivalent SbTi4Sb8 cuboctahedra, faces with four equivalent TiSb12 cuboctahedra, and faces with eight equivalent SbTi4Sb8 cuboctahedra. There are four shorter (3.12 Å) and eight longer (3.30 Å) Ti–Sb bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to four equivalent Ti3+ and eight Sb1- atoms to form distorted SbTi4Sb8 cuboctahedra that share corners with twelve equivalent SbTi4Sb8 cuboctahedra, edges with eight equivalent TiSb12 cuboctahedra, edges with eight equivalent SbTi4Sb8 cuboctahedra, faces with four equivalent TiSb12 cuboctahedra, and faces with ten equivalent SbTi4Sb8 cuboctahedra. There are four shorter (3.12 Å) and four longer (3.30 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a distorted square co-planar geometry to four equivalent Ti3+ and eight equivalent Sb1- atoms.
Ti2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TiSb5 square pyramids. There are one shorter (2.80 Å) and four longer (2.82 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Ti–Sb bond lengths are 2.86 Å. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.