Materials Data on Cs3IrBr6O by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1705126· OSTI ID:1705126

Cs3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight Br1- atoms. Both Cs–O bond lengths are 3.83 Å. There are a spread of Cs–Br bond distances ranging from 3.64–3.89 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Cs–O bond length is 3.21 Å. There are a spread of Cs–Br bond distances ranging from 3.63–3.87 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.51–2.54 Å. O2- is bonded in a single-bond geometry to three Cs1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Cs1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ir5+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ir5+ 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: 1705126
• Report Number(s): mp-1213759
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Cs-Ir-O
Cs3IrBr6O
crystal structure