DOE OSTI2020
VMnGa5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded to two equivalent V and ten Ga atoms to form VV2Ga10 cuboctahedra that share corners with four equivalent VV2Ga10 cuboctahedra, corners with eight equivalent MnMn2Ga10 cuboctahedra, an edgeedge with one VV2Ga10 cuboctahedra, edges with four equivalent MnMn2Ga10 cuboctahedra, and faces with two equivalent VV2Ga10 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.63–2.76 Å. Mn is bonded to two equivalent Mn and ten Ga atoms to form distorted MnMn2Ga10 cuboctahedra that share corners with four equivalent MnMn2Ga10 cuboctahedra, corners with eight equivalent VV2Ga10 cuboctahedra, an edgeedge with one MnMn2Ga10 cuboctahedra, edges with four equivalent VV2Ga10 cuboctahedra, and faces with two equivalent MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.69 Å. There are a spread of Mn–Ga bond distances ranging from 2.62–2.72 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.96 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent V, two equivalent Mn, and six Ga atoms. There are one shorter (2.68 Å) and two longer (2.69 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.69 Å. In the fifth Ga site, Ga is bonded in a distorted q6 geometry to four equivalent V and six Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.