Mn3Au crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(4) and four equivalent Au(1) atoms. In the second Mn site, Mn(2) is bonded in a distorted water-like geometry to two equivalent Mn(4) and two equivalent Au(2) atoms. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to four equivalent Au(1) atoms. In the fourth Mn site, Mn(4) is bonded in a 14-coordinate geometry to two equivalent Mn(1), eight equivalent Mn(2), and four equivalent Au(2) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(1) and four equivalent Mn(3) atoms. In the second Au site, Au(2) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(4) and eight equivalent Mn(2) atoms.
Mn3Au crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one Mn(4) and four equivalent Au(1) atoms. The Mn(1)-Mn(4) bond length is 2.99 Å. All Mn(1)-Au(1) bond lengths are 2.76 Å. In the second Mn site, Mn(2) is bonded in a distorted water-like geometry to two equivalent Mn(4) and two equivalent Au(2) atoms. Both Mn(2)-Mn(4) bond lengths are 2.69 Å. Both Mn(2)-Au(2) bond lengths are 2.69 Å. In the third Mn site, Mn(3) is bonded in a 4-coordinate geometry to four equivalent Au(1) atoms. All Mn(3)-Au(1) bond lengths are 2.73 Å. In the fourth Mn site, Mn(4) is bonded in a 14-coordinate geometry to two equivalent Mn(1), eight equivalent Mn(2), and four equivalent Au(2) atoms. All Mn(4)-Au(2) bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(1) and four equivalent Mn(3) atoms. In the second Au site, Au(2) is bonded in a distorted body-centered cubic geometry to four equivalent Mn(4) and eight equivalent Mn(2) atoms.