Materials Data on LaGa3Co10 by Materials Project

Abstract

LaCo10Ga3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eighteen Co and six Ga atoms. There are a spread of La–Co bond distances ranging from 3.28–3.41 Å. There are two shorter (3.29 Å) and four longer (3.31 Å) La–Ga bond lengths. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.71 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.59 Å. In the second Co site, Co is bonded to two equivalent La, seven Co, and three Ga atoms to form distorted CoLa2Ga3Co7 cuboctahedra that share corners with ten CoLa2Ga3Co7 cuboctahedra, edges with two equivalent CoLa2GaCo9 cuboctahedra, and faces with nine CoLa2Ga3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.66 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Co–Ga bond lengths. In the third Co site, Co is bonded to ten Co and two equivalent Ga atoms to form a mixture of face and corner-sharing CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.44 Å. Both Co–Ga bond lengths are 2.47 Å. In the fourth Co site, Co is bonded to eight Co and four Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four CoLa2Ga2Co8 cuboctahedra and faces with eight CoLa2Ga3Co7 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.51 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.47 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.78 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded to two equivalent La, eight Co, and two Ga atoms to form a mixture of distorted face and corner-sharing CoLa2Ga2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.50 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are one shorter (2.43 Å) and one longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.42 Å) and two longer (2.50 Å) Co–Ga bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, six Co, and four Ga atoms. The Co–Co bond length is 2.57 Å. There are a spread of Co–Ga bond distances ranging from 2.42–2.47 Å. In the ninth Co site, Co is bonded to two equivalent La, nine Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoLa2GaCo9 cuboctahedra. The Co–Ga bond length is 2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent La and nine Co atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and ten Co atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and nine Co atoms.