Materials Data on Sr3CaIrO6 by Materials Project

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

DOI:https://doi.org/10.17188/1270957· OSTI ID:1270957

The Materials Project

Sr3CaIrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.36 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ir4+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CaIr octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1270957
• Report Number(s): mp-559635
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Sr3CaIrO6
Ca-Ir-O-Sr