Materials Data on SrPrAlO4 by Materials Project

SrPrAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.69 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Al–O bond distances ranging from 1.89–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one Al3+ atom to form distorted OSrPr4Al octahedra that share corners with seventeen OSr2Pr2Al2 octahedra, edges with eight OSrPr4Al octahedra, and faces with four equivalent OSr2Pr2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Al3+ atom to form distorted OSr4PrAl octahedra that share corners with seventeen OSr2Pr2Al2 octahedra, edges with eight OSrPr4Al octahedra, and faces with four equivalent OSr2Pr2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Pr2Al2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°.