Results for “Ca-Mn-O-Pr”

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↗

DOE OSTI2019

Materials Data on Ca9Pr11Mn20O60 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↗