Materials Data on LaGa4Fe9C by Materials Project

LaFe9Ga4C crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. La is bonded in a distorted linear geometry to eight equivalent Fe, eight equivalent Ga, and two equivalent C atoms. All La–Fe bond lengths are 3.50 Å. All La–Ga bond lengths are 3.40 Å. Both La–C bond lengths are 2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent FeLa2Ga4Fe6 cuboctahedra, corners with four equivalent CLa2Fe4 octahedra, and faces with eight equivalent FeLa2Ga4Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.39 Å) and four longer (2.47 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Fe, four equivalent Ga, and one C atom. Both Fe–Fe bond lengths are 2.54 Å. There are two shorter (2.55 Å) and two longer (2.66 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.85 Å. In the third Fe site, Fe is bonded to two equivalent La, six Fe, and four equivalent Ga atoms to form distorted FeLa2Ga4Fe6 cuboctahedra that share corners with eight FeGa4Fe8 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, edges with four equivalent FeLa2Ga4Fe6 cuboctahedra, edges with two equivalent CLa2Fe4 octahedra, and faces with seven FeGa4Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 75°. There are two shorter (2.52 Å) and one longer (2.56 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.52–2.58 Å. Ga is bonded in a 12-coordinate geometry to two equivalent La, nine Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å. C is bonded to two equivalent La and four equivalent Fe atoms to form distorted CLa2Fe4 octahedra that share corners with twelve FeLa2Ga4Fe6 cuboctahedra, corners with two equivalent CLa2Fe4 octahedra, and edges with eight equivalent FeLa2Ga4Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.