DOI: 10.17188/1476025
title: Materials Data on Sr3CaCo3CuO12 by Materials Project

description: Sr3CaCo3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.75 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.74 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.94 Å) and four longer (1.98 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with ten OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with two equivalent OSr4CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with two equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr3CaCoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the seventh O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms.