Materials Data on LaY3Sc4O12 by Materials Project

Abstract

LaY3Sc4O12 crystallizes in the monoclinic Pm 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 2.36–2.91 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.58 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.87 Å. In the third Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.84 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 35–43°. 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 35–44°. There are a spread of Sc–O bond distances ranging from 2.09–2.14 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 trigonal pyramids. In the second O2- site, O2- is bonded to one La3+, one Y3+, and two equivalent Sc3+ atoms to form distorted corner-sharing OLaYSc2 trigonal pyramids. In the third O2- site, O2- is bonded to two Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Y3+ and two equivalent Sc3+ atoms to form distorted corner-sharing OY2Sc2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sc3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Sc3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Y3+, and two Sc3+ atoms.