Materials Data on La3YSc4O12 by Materials Project

Abstract

La3YSc4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.40–2.89 Å. In the second 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 2.38–2.93 Å. In the third 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 2.38–2.94 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.88 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 32–40°. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 tetrahedra. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 tetrahedra. In the third O2- site, O2- is bonded to two La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OLa2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded to two La3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OLa2Sc2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Y3+, and two Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Y3+, and two Sc3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one Y3+, and two Sc3+ atoms.