Materials Data on Sr9Zn4(CuO7)2 by Materials Project

Abstract

Sr9Zn4(CuO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three SrO6 octahedra, edges with seven SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–59°. There are a spread of Sr–O bond distances ranging from 2.48–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.86 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, edges with five SrO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–O bond distances ranging from 2.45–2.71 Å. In the fourth 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 2.46–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.45 Å) and four longer (2.62 Å) Sr–O bond lengths. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.86 Å) Cu–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with three ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 3–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and edges with two equivalent SrO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to five Sr2+ and one Cu1+ atom to form OSr5Cu octahedra that share corners with four OSr5Zn octahedra, corners with two equivalent OSr2Zn2 tetrahedra, and edges with eight OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two equivalent Zn2+ atoms to form distorted OSr2Zn2 tetrahedra that share corners with three OSr5Cu octahedra, corners with two equivalent OSr2Zn2 tetrahedra, and edges with two equivalent OSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 23–69°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, a cornercorner with one OSr2Zn2 tetrahedra, and edges with eight OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form OSr5Zn octahedra that share corners with four OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and edges with two equivalent OSr2Zn2 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°.