Materials Data on Sc13Zn58 by Materials Project
Sc13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to thirteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.86–3.16 Å. In the second Sc site, Sc is bonded in a distorted hexagonal planar geometry to fourteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.74–3.43 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.97–3.11 Å. In the fourth Sc site, Sc is bonded in a 7-coordinate geometry to fifteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.95–3.21 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.69 Å. In the second Zn site, Zn is bonded to four Sc and eight Zn atoms to form a mixture of distorted corner and face-sharing ZnSc4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.91 Å. In the third Zn site, Zn is bonded to three equivalent Sc and nine Zn atoms to form face-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.63 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to four Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.00 Å. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to three Sc and six Zn atoms. There are two shorter (2.56 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to four Sc and six Zn atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Sc and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.46 Å) and two longer (2.52 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of corner and face-sharing ZnSc2Zn10 cuboctahedra. There are four shorter (2.65 Å) and two longer (2.68 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 12-coordinate geometry to three Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.83 Å. In the eleventh Zn site, Zn is bonded in a 2-coordinate geometry to three Sc and ten Zn atoms. The Zn–Zn bond length is 2.95 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to four Sc and six Zn atoms. The Zn–Zn bond length is 2.52 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:
- 1708130
- Report Number(s):
- mp-1210170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Zn53Ni16 by Materials Project
Materials Data on Ta13Al23 by Materials Project