Materials Data on La3YHf4O14 by Materials Project

Abstract

La3YHf4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.36 Å) and four longer (2.38 Å) La–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.27 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.19 Å) and two longer (2.47 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.26 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with sixteen OHf4 tetrahedra and edges with six OLaYHf2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Hf4+ atoms to form a mixture of edge and corner-sharing OLaYHf2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two Hf4+ atoms to form a mixture of edge and corner-sharing OLa2Hf2 tetrahedra.