Materials Data on CaMg6Ni by Materials Project

Abstract

CaMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ni atoms to form a mixture of corner and face-sharing CaMg10Ni2 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.17–3.34 Å. Both Ca–Ni bond lengths are 3.15 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ca, four Mg, and one Ni atom. There are two shorter (3.09 Å) and two longer (3.34 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.80 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.21 Å. Both Mg–Ni bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 3.29 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Ca and eight Mg atoms.