Materials Data on LaFe5H2 by Materials Project
LaFe5H2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to ten Fe and four equivalent H atoms. There are a spread of La–Fe bond distances ranging from 2.97–3.31 Å. All La–H bond lengths are 2.40 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to six Fe and two equivalent H atoms. There are four shorter (2.57 Å) and two longer (2.60 Å) Fe–Fe bond lengths. Both Fe–H bond lengths are 1.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent La and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–3.02 Å. In the third Fe site, Fe is bonded to four equivalent La and eight Fe atoms to form distorted FeLa4Fe8 cuboctahedra that share corners with eight equivalent FeLa4Fe8 cuboctahedra, corners with eight equivalent HLa2Fe2 tetrahedra, edges with two equivalent FeLa4Fe8 cuboctahedra, edges with two equivalent HLa2Fe2 tetrahedra, faces with two equivalent FeLa4Fe8 cuboctahedra, and faces with four equivalent HLa2Fe2 tetrahedra. H is bonded to two equivalent La and two equivalent Fe atoms to form HLa2Fe2 tetrahedra that share corners with four equivalent FeLa4Fe8 cuboctahedra, corners with six equivalent HLa2Fe2 tetrahedra, an edgeedge with one FeLa4Fe8 cuboctahedra, an edgeedge with one HLa2Fe2 tetrahedra, and faces with two equivalent FeLa4Fe8 cuboctahedra.