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DOE OSTI2020

Materials Data on ErMnO3 by Materials Project

ErMnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two 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 three equivalent MnO5 trigonal bipyramids, edges with six ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three equivalent MnO5 trigonal bipyramids, edges with six equivalent ErO7 pentagonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.27–2.32 Å. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with six equivalent MnO5 trigonal bipyramids, and edges with three ErO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Mn3+ atoms to form OErMn3 trigonal pyramids that share corners with six equivalent OEr3Mn tetrahedra, corners with six equivalent OErMn3 trigonal pyramids, and edges with three equivalent OEr3Mn tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form distorted OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with four equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and an edgeedge with one OErMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Er3+ and one Mn3+ atom to form OEr3Mn tetrahedra that share corners with ten OEr3Mn tetrahedra, corners with two equivalent OErMn3 trigonal pyramids, edges with three equivalent OEr3Mn tetrahedra, and edges with two equivalent OErMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMnO3 by Materials Project

ErMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.62 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OEr2Mn2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn2O5 by Materials Project

ErMn2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.32–2.50 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMn2O4 by Materials Project

ErMn2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded to four O2- atoms to form ErO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Er–O bond distances ranging from 2.13–2.15 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ErO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.39 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ErO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.20 Å) and two longer (2.22 Å) Mn–O bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent ErO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.08 Å) and two longer (2.31 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Er3+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Er3+ and three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Er3+ and three Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗