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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi crystallizes in the hexagonal P6mm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ni atoms to form a mixture of distorted edge and corner-sharing TiNi8 hexagonal bipyramids. There are a spread of Ti–Ni bond distances ranging from 2.33–2.62 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti and five Ni atoms. All Ti–Ti bond lengths are 2.60 Å. There are a spread of Ti–Ni bond distances ranging from 2.35–2.62 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ti atoms to form a mixture of edge and corner-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni is bonded in a 8-coordinate geometry to five Ti and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi by Materials Project

NiTi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 7-coordinate geometry to seven equivalent Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.54–2.59 Å. Ni is bonded in a 7-coordinate geometry to seven equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Ni by Materials Project

Ti3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Ni atoms to form distorted TiTi8Ni4 cuboctahedra that share corners with four equivalent NiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Ni4 cuboctahedra, edges with six equivalent NiTi12 cuboctahedra, edges with twelve equivalent TiTi8Ni4 cuboctahedra, faces with four equivalent NiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Ni4 cuboctahedra. There are two shorter (2.62 Å) and six longer (2.83 Å) Ti–Ti bond lengths. There are two shorter (2.72 Å) and two longer (2.76 Å) Ti–Ni bond lengths. Ni is bonded to twelve equivalent Ti atoms to form NiTi12 cuboctahedra that share corners with six equivalent NiTi12 cuboctahedra, corners with twelve equivalent TiTi8Ni4 cuboctahedra, edges with eighteen equivalent TiTi8Ni4 cuboctahedra, faces with eight equivalent NiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗