Materials Data on Mn2Ga5 by Materials Project

Abstract

Mn2Ga5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded to two equivalent Mn and ten Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.61–2.74 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. Both Ga–Ga bond lengths are 2.70 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.