DOE OSTI2020
La2Ni2Mg crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight La and four Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.42–3.53 Å. There are a spread of Mg–Ni bond distances ranging from 2.93–3.34 Å. In the second Mg site, Mg is bonded to eight La and four Ni atoms to form a mixture of distorted corner and face-sharing MgLa8Ni4 cuboctahedra. There are a spread of Mg–La bond distances ranging from 3.40–3.49 Å. There are a spread of Mg–Ni bond distances ranging from 2.95–3.14 Å. There are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.94–3.16 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.10 Å. In the third La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.89–3.05 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to four Mg and six Ni atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.13 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six La, and one Ni atom. The Ni–Ni bond length is 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Mg, six La, and one Ni atom. The Ni–Ni bond length is 2.60 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six La, and one Ni atom. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two Mg, six La, and one Ni atom.