Materials Data on BaSr7Co6(CuO12)2 by Materials Project

Abstract

BaSr7Co6(CuO12)2 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.82 Å. There are five 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 BaO12 cuboctahedra, faces with four 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 2.74–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 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 2.69–2.76 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 BaO12 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 2.75–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 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 Sr–O bond distances ranging from 2.66–2.75 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 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 2.72–2.74 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 two equivalent CuO6 octahedra, corners with four CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are ten inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted corner, edge, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, and two Co atoms to form a mixture of distorted corner, edge, and face-sharing OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OBaSr3CoCu octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with seven OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four Sr and two equivalent Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with eight OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eighth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with eighteen OBaSr3CoCu octahedra, edges with four OSr4Cu2 octahedra, and faces with six OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded to one Ba, three Sr, and two equivalent Co atoms to form distorted OBaSr3Co2 octahedra that share corners with twenty-two OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the tenth O site, O is bonded to four Sr and two equivalent Co atoms to form distorted OSr4Co2 octahedra that share corners with twenty-two OBaSr3CoCu octahedra, edges with four equivalent OSr4Co2 octahedra, and faces with four equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.