Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “La-Mn-O-Se”

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.

4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2Mn(SeO)2 by Materials Project

La2Mn(SeO)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.28 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.35–2.39 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.25–3.51 Å. There are a spread of La–O bond distances ranging from 2.39–2.47 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.53 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 trigonal pyramids. There are a spread of Mn–Se bond distances ranging from 2.59–2.69 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–3.03 Å. Both Mn–O bond lengths are 2.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to four La3+ and three Mn2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4MnSe6O 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 La2Mn2Se2O3 by Materials Project

(LaO)2Mn2Se2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.40 Å. All La–O bond lengths are 2.41 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.84 Å. Both Mn–O bond lengths are 2.10 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Mn2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mn(SeO)2 by Materials Project

La2Mn(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.23 Å) and one longer (3.26 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.38–2.47 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.43 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.24 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.39 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.18–3.35 Å. There are one shorter (2.33 Å) and two longer (2.38 Å) La–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–2.97 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 tetrahedra. There are a spread of Mn–Se bond distances ranging from 2.59–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Mn2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form OLa3Mn tetrahedra that share corners with four OLa3Mn tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with three OLa4 tetrahedra and edges with four OLa3Mn tetrahedra.

36 MATERIALS SCIENCE↗