DOI: 10.17188/1284277
title: Materials Data on Sr3Pr4O9 by Materials Project

description: Sr3Pr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one SrO6 pentagonal pyramid, edges with two PrO6 pentagonal pyramids, and a faceface with one PrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–3.21 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.17 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.98 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one PrO6 pentagonal pyramid, corners with two equivalent PrO4 tetrahedra, an edgeedge with one SrO6 pentagonal pyramid, and edges with two PrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.46–2.75 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four O2- atoms to form PrO4 tetrahedra that share corners with two equivalent SrO6 pentagonal pyramids and corners with three PrO6 pentagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.25–2.31 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one PrO6 pentagonal pyramid, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Pr–O bond distances ranging from 2.34–2.60 Å. In the third Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share corners with two equivalent PrO6 pentagonal pyramids, corners with two equivalent PrO4 tetrahedra, and edges with two SrO6 pentagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.33–2.61 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.91 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.96 Å. In the sixth Pr3+ site, Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share corners with two equivalent PrO6 pentagonal pyramids, a cornercorner with one PrO4 tetrahedra, an edgeedge with one PrO6 pentagonal pyramid, and edges with two SrO6 pentagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.24–2.62 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.22–2.89 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form distorted corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Pr3+ atoms to form OSrPr3 tetrahedra that share corners with two OPr4 tetrahedra, corners with two OSr3Pr trigonal pyramids, and an edgeedge with one OSrPr3 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Pr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pr3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+ and one Pr3+ atom to form distorted OSr3Pr trigonal pyramids that share corners with two OSrPr3 tetrahedra, a cornercorner with one OSrPr3 trigonal pyramid, an edgeedge with one OSr2Pr2 tetrahedra, and an edgeedge with one OSr3Pr trigonal pyramid. In the seventh O2- site, O2- is bonded to one Sr2+ and three Pr3+ atoms to form distorted OSrPr3 trigonal pyramids that share corners with two OPr4 tetrahedra, corners with two OSr3Pr trigonal pyramids, and an edgeedge with one OSrPr3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two Pr3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Pr3+ atoms. In the eleventh O2- site, O2- is bonded to two Sr2+ and two Pr3+ atoms to form distorted OSr2Pr2 tetrahedra that share corners with two OPr4 tetrahedra, corners with three OSr3Pr trigonal pyramids, and an edgeedge with one OSr3Pr trigonal pyramid. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+ and four Pr3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Pr3+ atom. In the fifteenth O2- site, O2- is bonded to one Sr2+ and three Pr3+ atoms to form OSrPr3 tetrahedra that share a cornercorner with one OPr4 tetrahedra and a cornercorner with one OSr3Pr trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and three Pr3+ atoms. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one Pr3+ atom to form distorted OSr3Pr trigonal pyramids that share corners with three OSrPr3 tetrahedra, a cornercorner with one OSrPr3 trigonal pyramid, and an edgeedge with one OSr3Pr trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pr3+ atoms.