Materials Data on Ca3(InNi2)4 by Materials Project
Ca3Ni8In4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to eight Ni and six In atoms. There are a spread of Ca–Ni bond distances ranging from 3.14–3.49 Å. There are a spread of Ca–In bond distances ranging from 3.20–3.34 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent In atoms to form NiIn3Ni9 cuboctahedra that share corners with three equivalent NiCa4In4Ni4 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.53 Å. All Ni–In bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six equivalent Ca and four In atoms. There are three shorter (2.55 Å) and one longer (2.67 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded to two equivalent Ca, seven Ni, and three equivalent In atoms to form distorted NiCa2In3Ni7 cuboctahedra that share corners with nine NiCa2In3Ni7 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.64 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ni–In bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Ca, four Ni, and four In atoms to form a mixture of distorted face and corner-sharing NiCa4In4Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Ca and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ni atoms.