Title: Materials Data on Sr6Ca2Co5(CuO8)3 by Materials Project

Abstract

Sr6Ca2Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.81 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.76 Å. Ca is bondedmore » 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 three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.77 Å. There are five 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 CuO6 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 1.83–1.98 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 1.84–1.97 Å. In the third 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 1.85–1.97 Å. In the fourth 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 1.82–2.06 Å. In the fifth 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 1.82–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, 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 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. In the third Cu site, 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 0–2°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Co, and one Cu atom. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the seventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr4Cu2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr2Ca2CoCu octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourteenth 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 OSr3CaCoCu octahedra, edges with four OSr3CaCu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with fourteen OSr3CaCoCu octahedra, edges with four OSr3CaCu2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with fourteen OSr3CaCu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°.« less

Authors:

The Materials Project

Publication Date:

Fri May 01 00:00:00 EDT 2020

Other Number(s):

mp-1075901

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Sr6Ca2Co5(CuO8)3; Ca-Co-Cu-O-Sr

OSTI Identifier:

1475850

DOI:

https://doi.org/10.17188/1475850