Materials Data on La2Ga7Co by Materials Project

Abstract

La2CoGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent Co and fourteen Ga atoms. Both La–Co bond lengths are 3.37 Å. There are a spread of La–Ga bond distances ranging from 3.28–3.48 Å. Co is bonded to four equivalent La and eight Ga atoms to form distorted CoLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. There are four shorter (2.50 Å) and four longer (3.03 Å) Co–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Co, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with eight equivalent CoLa4Ga8 cuboctahedra, corners with eight GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Co4 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded to four equivalent La, four equivalent Co, and four equivalent Ga atoms to form distorted GaLa4Ga4Co4 cuboctahedra that share corners with sixteen GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent CoLa4Ga8 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra.