Materials Data on Er8Mn3Mo5O28 by Materials Project

Abstract

Er8Mo5Mn3O28 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.55 Å. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.61 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MoO6 octahedra, edges with two MoO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–O bond distances ranging from 2.24–2.47 Å. In the fourth Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three MoO6 octahedra, an edgeedge with one MoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Er–O bond distances ranging from 2.25–2.36 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.93–2.05 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and an edgeedge with one ErO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mo–O bond distances ranging from 1.92–2.10 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mo–O bond distances ranging from 1.93–2.03 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.65 Å. In the second Mn2+ site, Mn2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.63 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–O bond distances ranging from 1.94–2.08 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Mo+5.20+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two equivalent Mo+5.20+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two Mo+5.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Mo+5.20+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form distorted OEr3Mn tetrahedra that share corners with seven OEr3Mn tetrahedra and edges with three OEr3Mo tetrahedra. In the sixth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with eight OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Mo+5.20+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Mo+5.20+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Mo+5.20+ atom. In the tenth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the eleventh O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form distorted OEr3Mo tetrahedra that share corners with seven OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra. In the twelfth O2- site, O2- is bonded to three Er3+ and one Mo+5.20+ atom to form OEr3Mo tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the thirteenth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra and edges with two OEr3Mo tetrahedra. In the fourteenth O2- site, O2- is bonded to three Er3+ and one Mn2+ atom to form OEr3Mn tetrahedra that share corners with eight OEr3Mo tetrahedra and edges with three OEr3Mn tetrahedra.