SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
La2Mn3ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Zn–O bond distances ranging from 1.98–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn+3.33+, and one Zn2+ atom.