Materials Data on Pr13Cd58 by Materials Project
Cd58Pr13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.40–3.61 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to thirteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.30–3.63 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.34–3.72 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.19–3.92 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Pr and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.84–3.39 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.90 Å) and four longer (2.97 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Pr and ten Cd atoms to form face-sharing CdPr2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.15 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Pr and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.09 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Pr and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.98 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.23 Å. In the seventh Cd site, Cd is bonded to three equivalent Pr and nine Cd atoms to form face-sharing CdPr3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.95 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Pr and six Cd atoms. There are two shorter (2.93 Å) and one longer (2.95 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Pr and six Cd atoms. There are two shorter (2.91 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to four Pr and seven Cd atoms. There are one shorter (3.37 Å) and one longer (3.44 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Pr 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:
- 1276872
- Report Number(s):
- mp-581655
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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