Materials Data on SrPr3(FeO3)4 by Materials Project

Abstract

SrPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.82 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.