Materials Data on Sm13Cd58 by Materials Project
Sm13Cd58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.39–3.58 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to thirteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.25–3.60 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to fifteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.30–3.73 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.15–3.90 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Sm and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.83–3.38 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.88 Å) and four longer (2.95 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Sm and ten Cd atoms to form face-sharing CdSm2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.16 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Sm and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.08 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Sm and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.94 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.19 Å. In the seventh Cd site, Cd is bonded to three equivalent Sm and nine Cd atoms to form face-sharing CdSm3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.94 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Sm and six Cd atoms. There are two shorter (2.90 Å) and one longer (2.94 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Sm and six Cd atoms. There are two shorter (2.89 Å) and two longer (3.15 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are one shorter (3.34 Å) and one longer (3.42 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Sm and seven Cd 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:
- 1276960
- Report Number(s):
- mp-582240
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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