Materials Data on Y3IrI3 by Materials Project
Y3IrI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Ir and three I atoms to form distorted edge-sharing YIr3I3 octahedra. There are two shorter (2.79 Å) and one longer (2.92 Å) Y–Ir bond lengths. There are one shorter (3.26 Å) and two longer (3.33 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to one Ir and five I atoms. The Y–Ir bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.13–3.58 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ir and four I atoms. Both Y–Ir bond lengths are 2.79 Å. There are a spread of Y–I bond distances ranging from 3.30–3.59 Å. Ir is bonded in a 6-coordinate geometry to six Y atoms. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a 4-coordinate geometry to four Y atoms.
- 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:
- 1202811
- Report Number(s):
- mp-28748
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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