Materials Data on Ca3MgNi14 by Materials Project

Abstract

Ca3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.26 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. The Ca–Mg bond length is 3.44 Å. There are a spread of Ca–Ni bond distances ranging from 2.88–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. All Ca–Mg bond lengths are 3.14 Å. There are a spread of Ca–Ni bond distances ranging from 2.87–2.99 Å. Mg is bonded in a 12-coordinate geometry to four Ca and twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.84–3.04 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Ca, one Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the sixth Ni site, Ni is bonded to three Ca, two equivalent Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.50 Å. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to three equivalent Ca, three equivalent Mg, and six Ni atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with twelve NiCa4MgNi7 cuboctahedra, edges with six equivalent NiCa3Mg3Ni6 cuboctahedra, and faces with eighteen NiCa4MgNi7 cuboctahedra.