Materials Data on Sr3Ca5Fe5(CoO8)3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1475945· OSTI ID:1475945

Sr3Ca5Fe5(CoO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 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 three CoO6 octahedra, and faces with five FeO6 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 four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 Å. There are five 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 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 three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.75 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 two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.73 Å. In the fifth 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 SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.74 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the second Fe site, 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.90–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 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 CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the third 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 three SrO12 cuboctahedra, and faces with five CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.96 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the second 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 OSr2Ca2FeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the third O site, O is bonded to two Sr, two Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. 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 ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the sixth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with two equivalent OSrCa3Co2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with five OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with eighteen OSr2Ca2FeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with twelve OSr2Ca2FeCo octahedra, edges with four OSr3CaFe2 octahedra, and faces with six OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the twelfth O site, O is bonded in a distorted linear geometry to four Ca, one Fe, and one Co atom. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with sixteen OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr3CaFeCo octahedra, and faces with seven OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to four Ca and two Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the eighteenth O site, O is bonded to two Sr, two Ca, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the nineteenth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twentieth 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 twelve OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twenty-first O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Fe, and one Co atom. In the twenty-second 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 fourteen OSr2Ca2FeCo octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSr2Ca2FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-third O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with ten OSr2Ca2FeCo octahedra and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the twenty-fourth 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 fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2FeCo octahedra, and faces with five OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1475945
• Report Number(s): mp-1076802
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Co-Fe-O-Sr
Sr3Ca5Fe5(CoO8)3
crystal structure