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Materials Data on Ti8Cu3Ni by Materials Project

Ti2Ni(Ti2Cu)3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of three Ti2Cu sheets oriented in the (0, 0, 1) direction and one Ti2Ni sheet oriented in the (0, 0, 1) direction. In each Ti2Cu sheet, there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Ti–Cu bond lengths are 2.69 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Ti–Cu bond lengths are 2.72 Å. Cu is bonded in a distorted body-centered cubic geometry to eight Ti atoms. In the Ti2Ni sheet, Ti is bonded in a 12-coordinate geometry to four equivalent Ni atoms. All Ti–Ni bond lengths are 2.63 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗

Materials Data on TiCuNi by Materials Project

TiNiCu is Titanium Disilicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to five equivalent Ni and five equivalent Cu atoms. There are four shorter (2.54 Å) and one longer (2.72 Å) Ti–Ni bond lengths. There are one shorter (2.58 Å) and four longer (2.61 Å) Ti–Cu bond lengths. Ni is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Cu atoms. There are four shorter (2.59 Å) and one longer (2.61 Å) Ni–Cu bond lengths. Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on TiCuNi2 by Materials Project

TiNi2Cu crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ni and two equivalent Cu atoms. All Ti–Ni bond lengths are 2.54 Å. Both Ti–Cu bond lengths are 2.73 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Cu atoms. All Ni–Cu bond lengths are 2.51 Å. Cu is bonded in a distorted q6 geometry to two equivalent Ti and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on TiCuNi2 by Materials Project

TiNi2Cu is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ni and four equivalent Cu atoms to form TiCu4Ni8 cuboctahedra that share corners with two equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent NiTi4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTi4Ni8 cuboctahedra, edges with six equivalent TiCu4Ni8 cuboctahedra, edges with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra. There are two shorter (2.55 Å) and six longer (2.58 Å) Ti–Ni bond lengths. There are two shorter (2.59 Å) and two longer (2.64 Å) Ti–Cu bond lengths. Ni is bonded to four equivalent Ti, four equivalent Ni, and four equivalent Cu atoms to form distorted NiTi4Cu4Ni4 cuboctahedra that share corners with four equivalent TiCu4Ni8 cuboctahedra, corners with four equivalent CuTi4Ni8 cuboctahedra, corners with ten equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent TiCu4Ni8 cuboctahedra, edges with six equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent CuTi4Ni8 cuboctahedra, faces with four equivalent TiCu4Ni8 cuboctahedra, faces with four equivalent CuTi4Ni8 cuboctahedra, and faces with twelve equivalent NiTi4Cu4Ni4 cuboctahedra. There are one shorter (2.58 Å) and three longer (2.60 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.50–2.63 Å. Cu is bonded to four equivalent Ti and eight equivalent Ni atoms to form CuTi4Ni8 cuboctahedra that share corners with two equivalent CuTi4Ni8 cuboctahedra, corners with eight equivalent TiCu4Ni8 cuboctahedra, corners with eight equivalent NiTi4Cu4Ni4 cuboctahedra, edges with six equivalent CuTi4Ni8 cuboctahedra, edges with twelve equivalent NiTi4Cu4Ni4 cuboctahedra, faces with six equivalent TiCu4Ni8 cuboctahedra, faces with six equivalent CuTi4Ni8 cuboctahedra, and faces with eight equivalent NiTi4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Ti2CuNi by Materials Project

Ti2NiCu is beta-prime cadmium gold-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. There are two shorter (2.56 Å) and two longer (2.80 Å) Ti–Ni bond lengths. All Ti–Cu bond lengths are 2.60 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ti–Ni bond lengths are 2.60 Å. There are two shorter (2.56 Å) and two longer (2.80 Å) Ti–Cu bond lengths. Ni is bonded in a 12-coordinate geometry to eight Ti atoms. Cu is bonded in a 12-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ti2CuNi by Materials Project

Ti2NiCu is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ti–Ni bond lengths are 2.61 Å. All Ti–Cu bond lengths are 2.65 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗