Materials Data on Sr2Cu(BiO3)2 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269010· OSTI ID:1269010

Bi2Sr2CuO6 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Bi2Sr2CuO6 sheets oriented in the (0, 1, 0) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.02 Å. Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are four shorter (1.89 Å) and two longer (2.69 Å) Cu–O bond lengths. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Bi3+ atom.

• 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: 1269010
• Report Number(s): mp-555827
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Cu-O-Sr
Sr2Cu(BiO3)2
crystal structure