DOI: 10.17188/1318424
title: Materials Data on Sr9Zn3(CuO7)2 by Materials Project

description: Sr9Zn3(CuO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 3–54°. There are a spread of Sr–O bond distances ranging from 2.48–2.69 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.16 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with two equivalent SrO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and edges with five SrO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. In the fourth 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 4°. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. In the fifth 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 2.47–3.18 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two SrO6 octahedra, corners with four ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sr–O bond distances ranging from 2.43–2.64 Å. In the seventh 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 4–57°. There are a spread of Sr–O bond distances ranging from 2.52–2.70 Å. In the eighth 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 2.48–2.91 Å. In the ninth 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 2.40–2.92 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.85 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.85 Å) Cu–O bond length. There are three 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 8–70°. There are a spread of Zn–O bond distances ranging from 1.99–2.04 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 1.99–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SrO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–70°. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Zn2+ atom. In the second O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with four OSr5Zn octahedra, and edges with two equivalent OSr5 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four Sr2+ and one Zn2+ atom to form distorted OSr4Zn square pyramids that share corners with two equivalent OSr5Zn octahedra, corners with two equivalent OSr5 square pyramids, and edges with three OSr4Zn square pyramids. The corner-sharing octahedra tilt angles range from 45–46°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 square pyramids that share corners with two equivalent OSr5Cu octahedra, corners with two equivalent OSr4Zn square pyramids, edges with five OSr5Zn octahedra, and edges with three OSr4Zn square pyramids. The corner-sharing octahedra tilt angles range from 15–16°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Zn2+ atom to form distorted OSr5Zn octahedra that share corners with four OSr5Cu octahedra, edges with six OSr5Zn octahedra, and edges with two equivalent OSr5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Zn2+ atoms. In the tenth O2- site, O2- is bonded to five Sr2+ and one Cu2+ atom to form distorted OSr5Cu octahedra that share corners with two equivalent OSr5 square pyramids, edges with six OSr5Cu octahedra, and an edgeedge with one OSr5 square pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Sr2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Zn2+ atoms.