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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaPrMn2O6 by Materials Project

CaPrMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.74 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Pr3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Pr3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPr2Mn3O9 by Materials Project

CaPr2Mn3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.59 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.62 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.87–2.56 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- atoms to form distorted corner-sharing MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the second O2- site, O2- is bonded to one Ca2+, one Pr3+, and two Mn+3.33+ atoms to form distorted corner-sharing OCaPrMn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Pr3+, and one Mn+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Mn+3.33+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Pr3+, and one Mn+3.33+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, two Pr3+, and one Mn+3.33+ atom to form corner-sharing OCaPr2Mn tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Pr3+ and two Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one Pr3+, and two Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗