Materials Data on SrPrScO4 by Materials Project

Abstract

PrSrScO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.88 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sc–O bond distances ranging from 2.03–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, four equivalent Pr3+, and one Sc3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr4PrSc octahedra. The corner-sharing octahedral tilt angles are 15°.