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Materials Data on Rb3IrBr6O by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1665560· OSTI ID:1665560
Rb3IrOBr6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.47–3.83 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Br1- atoms. The Rb–O bond length is 3.22 Å. There are a spread of Rb–Br bond distances ranging from 3.47–3.73 Å. Ir5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ir–Br bond distances ranging from 2.50–2.54 Å. O2- is bonded in a distorted single-bond geometry to one Rb1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 3.59 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Ir5+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Rb1+ and one Ir5+ atom. In the third Br1- site, Br1- is bonded to five Rb1+ and one Ir5+ atom to form distorted corner-sharing BrRb5Ir octahedra. The corner-sharing octahedra tilt angles range from 10–53°. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+, one Ir5+, and one O2- 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:
1665560
Report Number(s):
mp-1201244
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Br-Ir-O-Rb
Rb3IrBr6O
crystal structure