Materials Data on Ce23Cd4Ir7 by Materials Project
Ce23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Ce–Ir bond lengths are 2.82 Å. There are one shorter (3.56 Å) and one longer (3.61 Å) Ce–Cd bond lengths. In the second Ce site, Ce is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.88 Å) and one longer (2.96 Å) Ce–Ir bond lengths. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ce–Ir bond lengths. Both Ce–Cd bond lengths are 3.54 Å. In the fourth Ce site, Ce is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Ce–Ir bond lengths. There are two shorter (3.48 Å) and one longer (3.53 Å) Ce–Cd bond lengths. In the fifth Ce site, Ce is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Ce–Ir bond lengths are 3.56 Å. The Ce–Cd bond length is 3.35 Å. In the sixth Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Ce–Ir bond lengths are 2.97 Å. In the seventh Ce site, Ce is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.86 Å) and two longer (3.49 Å) Ce–Ir bond lengths. The Ce–Cd bond length is 3.34 Å. In the eighth Ce site, Ce is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.41 Å) and one longer (3.58 Å) Ce–Ir bond lengths. Both Ce–Cd bond lengths are 3.36 Å. In the ninth Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ce–Ir bond lengths are 2.89 Å. All Ce–Cd bond lengths are 3.47 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Ce atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Ce atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Ce atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Ce and three equivalent Cd atoms to form distorted face-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to nine Ce and three Cd atoms to form a mixture of distorted corner and face-sharing CdCe9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.15 Å.
- 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:
- 1680747
- Report Number(s):
- mp-1214774
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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