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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrMn7O12 by Materials Project

PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are two shorter (2.67 Å) and ten longer (2.68 Å) Pr–O bond lengths. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.01 Å) and four longer (2.03 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.02 Å) and two longer (2.04 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the fifth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMn7O12 by Materials Project

PrMn7O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.66 Å) and six longer (2.71 Å) Pr–O bond lengths. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 1.98 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMn7O12 by Materials Project

PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.71 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗