Materials Data on Tm13Zn58 by Materials Project
Tm13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.86–3.48 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.02–3.28 Å. In the third Tm site, Tm is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 2.95–3.22 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Tm–Zn bond distances ranging from 3.00–3.20 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.51–2.63 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four Tm and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.97 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four Tm and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the fourth Zn site, Zn is bonded to two equivalent Tm and ten Zn atoms to form face-sharing ZnTm2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.72 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four Tm and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.73 Å. In the sixth Zn site, Zn is bonded in a 9-coordinate geometry to three Tm and six Zn atoms. There are two shorter (2.57 Å) and two longer (2.86 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to three Tm and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.00 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to four Tm and seven Zn atoms. There are one shorter (2.99 Å) and one longer (3.06 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to three Tm and nine Zn atoms. There are one shorter (2.60 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 11-coordinate geometry to five Tm and six equivalent Zn atoms. In the eleventh Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Zn atoms. In the twelfth Zn site, Zn is bonded to three equivalent Tm and nine Zn atoms to form face-sharing ZnTm3Zn9 cuboctahedra.
- 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:
- 1665606
- Report Number(s):
- mp-1202379
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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