DOI: 10.17188/1476013
title: Materials Data on Sr2Ca2Fe(CoO4)3 by Materials Project

description: Sr2Ca2Fe(CoO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.77 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.79 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.56–2.78 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.79 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.55–2.80 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–2.01 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 FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.80–2.04 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.80–1.96 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 four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the second O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to two Sr, two Ca, one Fe, and one Co atom to form distorted OSr2Ca2FeCo octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fourth O site, O is bonded to two Sr, two Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the seventh O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with eight OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with eighteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the thirteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with six OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.