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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al3Ni9C by Materials Project

Ni9Al3C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni, four equivalent Al, and one C atom. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.61 Å. The Ni–C bond length is 1.86 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with four equivalent NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen equivalent NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Al bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.69 Å. Both Ni–C bond lengths are 1.85 Å. In the fourth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with two equivalent CNi6 octahedra, edges with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with eleven NiAl4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. All Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.46 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 twelve AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. 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 sixteen equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni12C by Materials Project

Ni12Al4C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni, four equivalent Al, and one C atom. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.60 Å. The Ni–C bond length is 1.85 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 eight equivalent NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.54 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.60 Å. In the third Ni site, Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.67 Å. Both Ni–C bond lengths are 1.84 Å. In the fourth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, corners with two equivalent CNi6 octahedra, edges with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with eleven NiAl4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. All Ni–Ni bond lengths are 2.60 Å. There are two shorter (2.46 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted 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 2.60 Å. All Ni–Al bond lengths are 2.51 Å. 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 twelve AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. 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 NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi3C by Materials Project

AlCNi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.66 Å. Both Ni–C bond lengths are 1.88 Å. Al is bonded to twelve equivalent Ni atoms to form AlNi12 cuboctahedra that share corners with twelve equivalent AlNi12 cuboctahedra, faces with six equivalent AlNi12 cuboctahedra, and faces with eight equivalent CNi6 octahedra. C is bonded to six equivalent Ni atoms to form CNi6 octahedra that share corners with six equivalent CNi6 octahedra and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗