Materials Data on In2Ni6C by Materials Project

Abstract

Ni6In2C 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 Ni, four equivalent In, and one C atom. All Ni–Ni bond lengths are 2.67 Å. All Ni–In bond lengths are 2.71 Å. The Ni–C bond length is 1.90 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Ni–In bond lengths are 2.74 Å. Both Ni–C bond lengths are 1.92 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with four equivalent NiIn4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, edges with eight equivalent InNi12 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with eight NiIn4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–Ni bond lengths are 2.71 Å. All Ni–In bond lengths are 2.63 Å. In the fourth Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with four equivalent NiIn4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, edges with eight equivalent InNi12 cuboctahedra, faces with four equivalent InNi12 cuboctahedra, and faces with eight NiIn4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Ni–In bond lengths are 2.63 Å. In is bonded to twelve Ni atoms to form InNi12 cuboctahedra that share corners with twelve equivalent InNi12 cuboctahedra, edges with eight NiIn4Ni8 cuboctahedra, faces with four NiIn4Ni8 cuboctahedra, faces with six equivalent InNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight NiIn4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent InNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.