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DOE OSTI2020

Materials Data on BaErMn2O5 by Materials Project

BaErMn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are eight shorter (2.75 Å) and four longer (2.81 Å) Er–O bond lengths. Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Er2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3ErMn2O9 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaErMn2O5 by Materials Project

BaErMn2O5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent MnO5 trigonal bipyramids. There are four shorter (2.81 Å) and eight longer (3.21 Å) Ba–O bond lengths. Er3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Er–O bond lengths are 2.42 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.07 Å) and four longer (2.09 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 trigonal bipyramids and faces with four equivalent BaO12 cuboctahedra. There are four shorter (1.97 Å) and one longer (2.11 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Er3+, and two Mn+2.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Mn+2.50+ atoms to form a mixture of edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗