Materials Data on Ce2Ir7 by Materials Project
Ce2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.03–3.37 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the second Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–3.08 Å. In the fourth Ir site, Ir is bonded in a 3-coordinate geometry to three equivalent Ce and nine Ir atoms. There are three shorter (2.66 Å) and two longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. Both Ir–Ce bond lengths are 3.33 Å. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.66 Å. In the seventh Ir site, Ir is bonded to five Ce and seven Ir atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with seventeen IrCe4Ir8 cuboctahedra, edges with eight IrCe4Ir8 cuboctahedra, and faces with fourteen IrCe6Ir6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four Ce and eight Ir atoms to form IrCe4Ir8 cuboctahedra that share corners with sixteen IrCe5Ir7 cuboctahedra, edges with ten IrCe5Ir7 cuboctahedra, and faces with ten IrCe4Ir8 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ir–Ir bond lengths.
- 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:
- 1720628
- Report Number(s):
- mp-1190097
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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