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Materials Data on TiAlNi2 by Materials Project

Ni2AlTi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.55 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ni–Al bond lengths are 2.55 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ti6Al16Ni7 by Materials Project

Ti6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Ni, and eight Al atoms. All Ti–Ti bond lengths are 3.04 Å. All Ti–Ni bond lengths are 3.06 Å. There are four shorter (2.72 Å) and four longer (3.07 Å) Ti–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.41 Å) and four longer (2.60 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Ti and four Ni atoms to form a mixture of distorted face, edge, and corner-sharing AlTi3Ni4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Ni atoms.

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Materials Data on Ti2AlNi by Materials Project

Ti2NiAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, six equivalent Ni, and four equivalent Al atoms. All Ti–Ti bond lengths are 2.68 Å. All Ti–Ni bond lengths are 3.09 Å. All Ti–Al bond lengths are 2.68 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four equivalent Ti and four equivalent Ni atoms. All Ti–Ni bond lengths are 2.68 Å. Ni is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Al atoms. All Ni–Al bond lengths are 2.68 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ti3AlNi12 by Materials Project

Ti3Ni12Al is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.54 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3AlNi8 cuboctahedra, edges with eighteen NiTi2Al2Ni8 cuboctahedra, faces with three equivalent AlNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.54–2.57 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form distorted NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.61 Å. Both Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form distorted NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.61 Å. Both Ni–Al bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.62 Å. In the fourth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to three Ti, eight Ni, and one Al atom to form NiTi3AlNi8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi3AlNi8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi2Al2Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi2Al2Ni8 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Ni–Ni bond lengths. The Ni–Al bond length is 2.53 Å. In the sixth Ni site, Ni is bonded to three Ti, eight Ni, and one Al atom to form NiTi3AlNi8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiTi3AlNi8 cuboctahedra, edges with two equivalent AlNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi2Al2Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi2Al2Ni8 cuboctahedra. The Ni–Ni bond length is 2.52 Å. The Ni–Al bond length is 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra.

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Materials Data on TiAlNi6 by Materials Project

TiNi6Al is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi4Ni8 cuboctahedra. All Ti–Ni bond lengths are 2.54 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent TiNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.54 Å. In the second Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form NiTi4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form NiTi2Al2Ni8 cuboctahedra that share corners with twelve equivalent NiTi2Al2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. Both Ni–Al bond lengths are 2.53 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent TiNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

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Materials Data on TiAlNi2 by Materials Project

Ni2AlTi 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 eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.56 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Al atoms. All Ni–Al bond lengths are 2.56 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.

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Materials Data on Ti4Al11Ni by Materials Project

Ti4NiAl11 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent NiTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.74–3.01 Å. In the second Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.94 Å. In the third Ti site, Ti is bonded to four equivalent Ni and eight Al atoms to form TiAl8Ni4 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. All Ti–Ni bond lengths are 2.76 Å. There are four shorter (2.67 Å) and four longer (2.76 Å) Ti–Al bond lengths. In the fourth Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight TiAl12 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. There are a spread of Ti–Al bond distances ranging from 2.76–2.93 Å. Ni is bonded to four equivalent Ti and eight Al atoms to form NiTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al6Ni2 cuboctahedra, faces with four equivalent NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with nine AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.74 Å) Ni–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.91 Å. In the third Al site, Al is bonded to four Ti, two equivalent Ni, and six Al atoms to form distorted AlTi4Al6Ni2 cuboctahedra that share corners with twelve AlTi4Al6Ni2 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with twelve AlTi4Al6Ni2 cuboctahedra, faces with two equivalent NiTi4Al8 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra. There are four shorter (2.76 Å) and two longer (2.85 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve AlTi4Al8 cuboctahedra, edges with eight TiAl12 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with four TiAl12 cuboctahedra, and faces with fourteen AlTi4Al6Ni2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.76–2.86 Å. In the fifth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the sixth Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl8Ni4 cuboctahedra, corners with eight AlTi4Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent NiTi4Al8 cuboctahedra, edges with sixteen AlTi4Al6Ni2 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with thirteen AlTi4Al8 cuboctahedra. In the seventh Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with four equivalent NiTi4Al8 cuboctahedra, corners with four equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiAl8Ni4 cuboctahedra, edges with twenty AlTi4Al8 cuboctahedra, a faceface with one NiTi4Al8 cuboctahedra, faces with five TiAl12 cuboctahedra, and faces with twelve AlTi4Al6Ni2 cuboctahedra.

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Materials Data on TiAl4Ni15 by Materials Project

TiNi15Al4 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiTi2Al2Ni8 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2Al2Ni8 cuboctahedra. There are four shorter (2.51 Å) and eight longer (2.52 Å) Ti–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti and eight equivalent Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiTi2Al2Ni8 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with fourteen NiTi2Al2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTi2Al2Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded to two equivalent Ti, eight Ni, and two equivalent Al atoms to form NiTi2Al2Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiTi4Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiTi4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. Both Ni–Al bond lengths are 2.51 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiTi2Al2Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Al bond lengths are 2.51 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiTi4Ni8 cuboctahedra, a faceface with one TiNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Ti2AlNi by Materials Project

Ti2NiAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Al atoms. All Ti–Ni bond lengths are 2.69 Å. All Ti–Al bond lengths are 2.69 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗