Materials Data on Sr2CaPr3(CuO3)4 by Materials Project

Abstract

Sr2CaPr3(CuO3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.58 Å) Ca–O bond lengths. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.77 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.76 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.76 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.31 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.37 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.12 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, one Pr+3.33+, and two Cu2+ atoms to form distorted OSr2CaPrCu2 octahedra that share corners with eleven OSr2CaPrCu2 octahedra, edges with three OSrCaPr2Cu2 octahedra, and faces with five OSr2Pr3Cu octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, two Pr+3.33+, and two Cu2+ atoms to form distorted OSrCaPr2Cu2 octahedra that share corners with eleven OSr2CaPrCu2 octahedra, edges with three OSrCaPr2Cu2 octahedra, and faces with five OSrCaPr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Pr+3.33+, and one Cu2+ atom to form distorted OSr2Pr3Cu octahedra that share corners with sixteen OSrCaPr2Cu2 octahedra, edges with two equivalent OSrPr4Cu octahedra, and faces with four equivalent OSr2CaPrCu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Pr+3.33+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Pr+3.33+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, four Pr+3.33+, and one Cu2+ atom to form distorted OSrPr4Cu octahedra that share corners with sixteen OSrCaPr2Cu2 octahedra, edges with two equivalent OSr2Pr3Cu octahedra, and faces with four equivalent OSrCaPr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 15–53°.