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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.
TiSb2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent Sb2- atoms. All Ti–Sb bond lengths are 2.94 Å. Sb2- is bonded in a 5-coordinate geometry to four equivalent Ti4+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å.
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.
Ti13Sb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with eighteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. Both Ti–Sb bond lengths are 2.93 Å. In the second Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four equivalent SbTi12 cuboctahedra, edges with fourteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.04 Å. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–3.03 Å. There are two shorter (2.92 Å) and one longer (3.00 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–2.94 Å. There are two shorter (2.95 Å) and one longer (3.02 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–Sb bond lengths are 2.91 Å. In the sixth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with two equivalent SbTi12 cuboctahedra, edges with sixteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Ti bond lengths. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded to ten Ti and two Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with two SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are one shorter (2.91 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are one shorter (2.93 Å) and one longer (2.96 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are one shorter (2.84 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Sb bond lengths. In the ninth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi10Sb2 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with eight SbTi12 cuboctahedra, and faces with twelve TiTi8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. In the third Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi8Sb4 cuboctahedra.
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.