Materials Data on Er5(MoO6)2 by Materials Project
Er5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Er–O bond distances ranging from 2.28–2.39 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.26 Å) and four longer (2.34 Å) Er–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OEr3Mo tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Er3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Mo+4.50+ atoms.