Materials Data on La3RuI3 by Materials Project
La3RuI3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to three equivalent Ru and three I atoms to form distorted LaRu3I3 octahedra that share corners with four equivalent LaRu2I4 octahedra and edges with eight LaRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are one shorter (2.89 Å) and two longer (3.02 Å) La–Ru bond lengths. There are one shorter (3.47 Å) and two longer (3.63 Å) La–I bond lengths. In the second La site, La is bonded to two equivalent Ru and four I atoms to form a mixture of distorted corner and edge-sharing LaRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. Both La–Ru bond lengths are 2.94 Å. There are a spread of La–I bond distances ranging from 3.27–3.57 Å. In the third La site, La is bonded in a 6-coordinate geometry to one Ru and five I atoms. The La–Ru bond length is 2.52 Å. There are a spread of La–I bond distances ranging from 3.31–3.60 Å. Ru is bonded to six La atoms to form RuLa6 octahedra that share corners with four equivalent ILa5 square pyramids, edges with four equivalent RuLa6 octahedra, and edges with four equivalent ILa5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the second I site, I is bonded to five La atoms to form distorted ILa5 square pyramids that share corners with four equivalent RuLa6 octahedra, edges with four equivalent RuLa6 octahedra, and edges with four equivalent ILa5 square pyramids. The corner-sharing octahedra tilt angles range from 12–16°. In the third I site, I is bonded in a distorted T-shaped geometry to three La 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:
- 1204275
- Report Number(s):
- mp-29824
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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