Materials Data on Ba3Sr(CuO3)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1475828· OSTI ID:1475828

Ba3Sr(CuO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.91 Å) Ba–O bond lengths. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. There are four shorter (2.76 Å) and eight longer (2.77 Å) Sr–O bond lengths. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with twenty-two OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twenty-two OBa3SrCu2 octahedra, edges with four equivalent OBa2Sr2Cu2 octahedra, and faces with eight OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four Ba and two equivalent Cu atoms to form distorted OBa4Cu2 octahedra that share corners with twenty-two OBa3SrCu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with eight OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

• 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: 1475828
• Report Number(s): mp-1099602
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-O-Sr
Ba3Sr(CuO3)4
crystal structure