Materials Data on Mn3Ga4Ni9 by Materials Project

Abstract

Mn3Ni9Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Ni and four Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn2Ni10 cuboctahedra, edges with four equivalent MnGa4Ni8 cuboctahedra, edges with twenty NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.65 Å. In the second Mn site, Mn is bonded to eight Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with twelve NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Ga bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.67 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn2Ni10 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Ni–Ga bond lengths are 2.65 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, faces with six MnGa4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Mn and ten Ni atoms to form GaMn2Ni10 cuboctahedra that share corners with four equivalent GaMn2Ni10 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn2Ni10 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra. In the third Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra.