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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaScO3 by Materials Project

LaScO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are two shorter (2.11 Å) and four longer (2.13 Å) Sc–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OLa2Sc2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ScO6 by Materials Project

La3ScO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with two ScO6 octahedra, corners with four equivalent LaO6 pentagonal pyramids, edges with two ScO6 octahedra, and edges with four equivalent LaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of La–O bond distances ranging from 2.38–2.51 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LaO6 pentagonal pyramids and edges with six equivalent LaO6 pentagonal pyramids. All Sc–O bond lengths are 2.19 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LaO6 pentagonal pyramids and edges with six equivalent LaO6 pentagonal pyramids. All Sc–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OLa3Sc trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent La3+ and one Sc3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sc2O5 by Materials Project

La2Sc2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.73 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. There are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two ScO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the second Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. In the third Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms.

36 MATERIALS SCIENCE↗