Materials Data on K34(Zn4In17)5 by Materials Project
K34(Zn4In17)5 is gamma-brass-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to ten In atoms. There are a spread of K–In bond distances ranging from 3.89–4.20 Å. In the second K site, K is bonded in a 12-coordinate geometry to twelve In atoms. There are a spread of K–In bond distances ranging from 3.68–3.82 Å. In the third K site, K is bonded in a 3-coordinate geometry to two Zn and six In atoms. There are one shorter (3.76 Å) and one longer (3.93 Å) K–Zn bond lengths. There are a spread of K–In bond distances ranging from 3.81–4.09 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve In atoms. There are a spread of K–In bond distances ranging from 3.56–3.79 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six In atoms. There are three shorter (3.88 Å) and three longer (4.10 Å) K–In bond lengths. In the sixth K site, K is bonded in a 12-coordinate geometry to twelve In atoms. There are a spread of K–In bond distances ranging from 3.63–3.81 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Zn and four In atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.89 Å. There are two shorter (2.87 Å) and two longer (2.92 Å) Zn–In bond lengths. In the second Zn site, Zn is bonded in a 9-coordinate geometry to one K, five Zn, and three In atoms. There are a spread of Zn–Zn bond distances ranging from 2.76–2.80 Å. There are two shorter (2.91 Å) and one longer (2.92 Å) Zn–In bond lengths. In the third Zn site, Zn is bonded in a distorted q6 geometry to nine Zn atoms. All Zn–Zn bond lengths are 2.61 Å. In the fourth Zn site, Zn is bonded in a 9-coordinate geometry to one K, four Zn, and four In atoms. There are two shorter (2.81 Å) and two longer (3.02 Å) Zn–In bond lengths. There are eleven inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to three K and six In atoms. There are a spread of In–In bond distances ranging from 3.09–3.30 Å. In the second In site, In is bonded in a distorted q6 geometry to five K and six In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the third In site, In is bonded in a 11-coordinate geometry to four K, two Zn, and five In atoms. There are a spread of In–In bond distances ranging from 3.17–3.25 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to five K, two Zn, and four In atoms. There are a spread of In–In bond distances ranging from 3.11–3.30 Å. In the fifth In site, In is bonded in a 9-coordinate geometry to three K and six In atoms. There are a spread of In–In bond distances ranging from 3.07–3.32 Å. In the sixth In site, In is bonded in a distorted q6 geometry to five K and six In atoms. The In–In bond length is 3.16 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to five K, two equivalent Zn, and four In atoms. In the eighth In site, In is bonded in a 9-coordinate geometry to three K and six In atoms. There are a spread of In–In bond distances ranging from 3.15–3.36 Å. In the ninth In site, In is bonded in a distorted q6 geometry to five K and six In atoms. The In–In bond length is 3.08 Å. In the tenth In site, In is bonded in a distorted q6 geometry to five K and six In atoms. Both In–In bond lengths are 3.13 Å. In the eleventh In site, In is bonded in a distorted cuboctahedral geometry to six equivalent Zn 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:
- 1280009
- Report Number(s):
- mp-641101
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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