Materials Data on SrPrVO4 by Materials Project

SrPrVO4 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 2.39–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.78 Å. V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of V–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent V3+ atoms to form distorted OSr2Pr2V2 octahedra that share corners with fourteen OSrPr4V octahedra, edges with two equivalent OSr2Pr2V2 octahedra, and faces with eight OSrPr4V octahedra. The corner-sharing octahedra tilt angles range from 8–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one V3+ atom to form distorted OSrPr4V octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one V3+ atom to form distorted OSr4PrV octahedra that share corners with seventeen OSrPr4V octahedra, edges with eight OSrPr4V octahedra, and faces with four equivalent OSr2Pr2V2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.