Materials Data on Y3H by Materials Project

Y3H crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Y3H sheets oriented in the (0, 0, 1) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded in a single-bond geometry to two equivalent Y and one H atom. Both Y–Y bond lengths are 3.51 Å. The Y–H bond length is 2.19 Å. In the second Y site, Y is bonded in a linear geometry to four equivalent Y and two equivalent H atoms. There are two shorter (3.65 Å) and two longer (3.70 Å) Y–Y bond lengths. Both Y–H bond lengths are 2.26 Å. In the third Y site, Y is bonded in a bent 120 degrees geometry to one Y and two equivalent H atoms. The Y–Y bond length is 3.61 Å. Both Y–H bond lengths are 2.20 Å. In the fourth Y site, Y is bonded to twelve Y atoms to form YY12 cuboctahedra that share corners with six equivalent YY12 cuboctahedra, edges with two equivalent YY12 cuboctahedra, edges with eight equivalent HY4 tetrahedra, and faces with two equivalent YY12 cuboctahedra. Both Y–Y bond lengths are 3.67 Å. H is bonded to four Y atoms to form HY4 tetrahedra that share corners with three equivalent HY4 tetrahedra and edges with four equivalent YY12 cuboctahedra.