DOI: 10.17188/1653611
title: Materials Data on Mg6GaNi by Materials Project

description: Mg6NiGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.18 Å. There are one shorter (2.91 Å) and one longer (3.11 Å) Mg–Ni bond lengths. Both Mg–Ga bond lengths are 2.93 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.18 Å. There are one shorter (2.91 Å) and one longer (3.11 Å) Mg–Ni bond lengths. Both Mg–Ga bond lengths are 2.93 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form MgMg10Ni2 cuboctahedra that share corners with four equivalent NiMg10Ga2 cuboctahedra, corners with six equivalent MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg10Ga2 cuboctahedra, edges with four equivalent MgMg10Ga2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, faces with four MgMg10Ni2 cuboctahedra, and faces with six equivalent GaMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.03 Å. Both Mg–Ni bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.27 Å. Both Mg–Ni bond lengths are 2.89 Å. There are one shorter (2.85 Å) and one longer (3.17 Å) Mg–Ga bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.27 Å. Both Mg–Ni bond lengths are 2.89 Å. There are one shorter (2.85 Å) and one longer (3.17 Å) Mg–Ga bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form MgMg10Ga2 cuboctahedra that share corners with four equivalent GaMg10Ni2 cuboctahedra, corners with six equivalent MgMg10Ga2 cuboctahedra, edges with two equivalent GaMg10Ni2 cuboctahedra, edges with four equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, faces with four MgMg10Ni2 cuboctahedra, and faces with six equivalent NiMg10Ga2 cuboctahedra. The Mg–Mg bond length is 2.99 Å. Both Mg–Ga bond lengths are 3.09 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Ga atoms. There are two shorter (2.97 Å) and two longer (3.07 Å) Mg–Mg bond lengths. There are one shorter (2.91 Å) and one longer (3.11 Å) Mg–Ni bond lengths. Both Mg–Ga bond lengths are 2.93 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ni, and two equivalent Ga atoms. Both Mg–Ni bond lengths are 2.89 Å. There are one shorter (2.85 Å) and one longer (3.17 Å) Mg–Ga bond lengths. Ni is bonded to ten Mg and two equivalent Ga atoms to form NiMg10Ga2 cuboctahedra that share corners with four equivalent MgMg10Ni2 cuboctahedra, corners with six equivalent NiMg10Ga2 cuboctahedra, edges with two equivalent MgMg10Ni2 cuboctahedra, edges with four equivalent GaMg10Ni2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. Both Ni–Ga bond lengths are 2.94 Å. Ga is bonded to ten Mg and two equivalent Ni atoms to form GaMg10Ni2 cuboctahedra that share corners with four equivalent MgMg10Ga2 cuboctahedra, corners with six equivalent GaMg10Ni2 cuboctahedra, edges with two equivalent MgMg10Ga2 cuboctahedra, edges with four equivalent NiMg10Ga2 cuboctahedra, faces with two equivalent NiMg10Ga2 cuboctahedra, faces with two equivalent GaMg10Ni2 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra.