Materials Data on Sr4LaFe2(CoO5)3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727992· OSTI ID:1727992

Sr4LaFe2(CoO5)3 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with nine SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.86 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.77 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, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 1.79–2.11 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 equivalent CoO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.81–2.06 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one La, and two Co atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one La, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the fourth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with two OSr3LaFeCo octahedra, and faces with four OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to three Sr, one La, and two Co atoms. In the seventh O site, O is bonded to three Sr, one La, one Fe, and one Co atom to form distorted OSr3LaFeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr2La2Co2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with ten OSr4Fe2 octahedra, edges with four equivalent OSr3LaFeCo octahedra, and faces with two equivalent OSr3LaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with eleven OSr4Fe2 octahedra, edges with four OSr3LaFeCo octahedra, and faces with three OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

• 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: 1727992
• Report Number(s): mp-1218676
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Fe-La-O-Sr
Sr4LaFe2(CoO5)3
crystal structure