DOI: 10.17188/1662734
title: Materials Data on Sr3Pr3Mn2Cu2O13 by Materials Project

description: Sr3Pr3Mn2Cu2O13 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three 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 2.50–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.81 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.80 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.79 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are four shorter (1.92 Å) and one longer (2.27 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (1.92 Å) and one longer (2.25 Å) Cu–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn+4.50+ atoms. In the second O2- site, O2- is bonded to one Sr2+, four Pr3+, and one Mn+4.50+ atom to form distorted OSrPr4Mn octahedra that share corners with eight OSr3PrMnCu octahedra and edges with two equivalent OSr2Pr3Mn octahedra. The corner-sharing octahedra tilt angles range from 12–47°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Pr3+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Pr3+, and one Cu1+ atom. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, three Pr3+, and one Mn+4.50+ atom to form distorted OSr2Pr3Mn octahedra that share corners with twelve OSr3PrMnCu octahedra, edges with two equivalent OSrPr4Mn octahedra, and faces with four equivalent OSr3PrMnCu octahedra. The corner-sharing octahedra tilt angles range from 16–53°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Pr3+, one Mn+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded to three Sr2+, one Pr3+, one Mn+4.50+, and one Cu1+ atom to form distorted OSr3PrMnCu octahedra that share corners with five OSrPr4Mn octahedra, edges with two equivalent OSr3PrMnCu octahedra, and faces with five OSr3PrMnCu octahedra. The corner-sharing octahedra tilt angles range from 1–53°.