Materials Data on Mg2Au by Materials Project
Mg2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.75–3.29 Å. In the second Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are a spread of Mg–Au bond distances ranging from 2.74–2.77 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.05 Å. In the fourth Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are a spread of Mg–Au bond distances ranging from 2.76–2.81 Å. In the fifth Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are two shorter (2.74 Å) and two longer (2.75 Å) Mg–Au bond lengths. In the sixth Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are a spread of Mg–Au bond distances ranging from 2.74–2.84 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.84–3.04 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.84–3.12 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.82–3.16 Å. In the tenth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.85–3.03 Å. In the eleventh Mg site, Mg is bonded to four Au atoms to form a mixture of distorted corner and edge-sharing MgAu4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.78 Å) Mg–Au bond lengths. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Mg–Au bond distances ranging from 2.87–3.15 Å. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the fourth Au site, Au is bonded in a 10-coordinate geometry to ten Mg atoms. In the fifth Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms. In the sixth Au site, Au is bonded in a 9-coordinate geometry to nine Mg atoms.