Materials Data on Sr2Pr2MnCuO8 by Materials Project

Abstract

Sr2Pr2MnCuO8 crystallizes in the triclinic P-1 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 2.54–3.15 Å. In the second 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 2.56–2.90 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five O2- atoms to form PrO5 trigonal bipyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent PrO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and edges with two equivalent PrO5 trigonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.28–2.43 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 2.45–2.63 Å. Mn4+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one CuO6 octahedra, a cornercorner with one PrO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one PrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Cu–O bond distances ranging from 1.91–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, two equivalent Pr3+, and one Cu2+ atom to form distorted OSr3Pr2Cu octahedra that share corners with ten OSr2Pr3Cu octahedra, edges with five OSr3Pr2Cu octahedra, edges with two equivalent OSr3PrMn trigonal bipyramids, and faces with three OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–56°. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three equivalent Pr3+ atoms. In the third O2- site, O2- is bonded to three Sr2+, one Pr3+, and one Mn4+ atom to form OSr3PrMn trigonal bipyramids that share corners with nine OSr2Pr3Cu octahedra, corners with two equivalent OSr3PrMn trigonal bipyramids, edges with three OSr3Pr2Cu octahedra, and a faceface with one OSr4MnCu octahedra. The corner-sharing octahedra tilt angles range from 17–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Pr3+, and one Cu2+ atom to form distorted OSr2Pr3Cu octahedra that share corners with nine OSr3Pr2Cu octahedra, corners with two equivalent OSr3PrMn trigonal bipyramids, edges with seven OSr3Pr2Cu octahedra, an edgeedge with one OSr3PrMn trigonal bipyramid, and faces with three OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 10–56°. In the fifth O2- site, O2- is bonded to two Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with nine OSr3Pr2Cu octahedra, corners with three equivalent OSr3PrMn trigonal bipyramids, an edgeedge with one OSr2Pr2Cu2 octahedra, and faces with six OSr4MnCu octahedra. The corner-sharing octahedra tilt angles range from 7–56°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Mn4+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+, one Mn4+, and one Cu2+ atom to form distorted OSr4MnCu octahedra that share corners with six OSr3Pr2Cu octahedra, corners with four equivalent OSr3PrMn trigonal bipyramids, edges with two equivalent OSr4MnCu octahedra, faces with four OSr3Pr2Cu octahedra, and a faceface with one OSr3PrMn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–56°. In the eighth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Pr3+ and two equivalent Mn4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Cu2+ atoms.