Materials Data on RbAuI3 by Materials Project
RbAuI3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.16 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.70 Å) and two longer (3.72 Å) Au–I bond lengths. In the second Au2+ site, Au2+ is bonded to six I1- atoms to form distorted corner-sharing AuI6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.62 Å) and four longer (3.37 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two Au2+ atoms. In the second I1- site, I1- is bonded to three equivalent Rb1+ and two Au2+ atoms to form a mixture of distorted corner, edge, and face-sharing IRb3Au2 square pyramids.
- 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:
- 1274633
- Report Number(s):
- mp-568666
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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