Materials Data on Zn53Ni16 by Materials Project
Ni16Zn53 is beta Plutonium-derived structured and crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve Zn atoms to form a mixture of distorted corner and face-sharing NiZn12 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and ten Zn atoms. Both Ni–Ni bond lengths are 2.76 Å. There are a spread of Ni–Zn bond distances ranging from 2.50–2.96 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.50–2.75 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.52–2.74 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.50–2.76 Å. In the sixth Ni site, Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share a faceface with one NiZn12 cuboctahedra and a faceface with one ZnZn6Ni6 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.52–2.69 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ni and ten Zn atoms. Both Ni–Ni bond lengths are 2.76 Å. There are a spread of Ni–Zn bond distances ranging from 2.50–2.95 Å. In the eighth Ni site, Ni is bonded to twelve Zn atoms to form a mixture of distorted corner and face-sharing NiZn12 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.78 Å. In the ninth Ni site, Ni is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.52–2.74 Å. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to one Ni and eleven Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.54–2.78 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to one Ni and eleven Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.54–2.79 Å. In the twelfth Ni site, Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share a faceface with one NiZn12 cuboctahedra and a faceface with one ZnZn6Ni6 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.52–2.69 Å. There are thirty-three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ni and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.07 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.86 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.68 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four Ni and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.78 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.94 Å. In the sixth Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.93 Å. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to three Ni and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.77 Å. In the eighth Zn site, Zn is bonded in a 10-coordinate geometry to four Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.81 Å. In the ninth Zn site, Zn is bonded in a 3-coordinate geometry to three Ni and five Zn atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Ni and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.80 Å. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å. In the twelfth Zn site, Zn is bonded to six Ni and six Zn atoms to form ZnZn6Ni6 cuboctahedra that share faces with two NiZn12 cuboctahedra. There are four shorter (2.55 Å) and one longer (2.57 Å) Zn–Zn bond lengths. In the thirteenth Zn site, Zn is bonded in a 11-coordinate geometry to three Ni and four Zn atoms. There are one shorter (2.63 Å) and one longer (2.73 Å) Zn–Zn bond lengths. In the fourteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and six Zn atoms. There are one shorter (2.61 Å) and one longer (2.69 Å) Zn–Zn bond lengths. In the fifteenth Zn site, Zn is bonded in a 4-coordinate geometry to four Ni and four Zn atoms. The Zn–Zn bond length is 2.79 Å. In the sixteenth Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.79 Å. In the seventeenth Zn site, Zn is bonded in a 12-coordinate geometry to two Ni and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.08 Å. In the eighteenth Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.81 Å. In the nineteenth Zn site, Zn is bonded in a 10-coordinate geometry to four Ni and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.81 Å. In the twentieth Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.68 Å. In the twenty-first Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and ten Zn atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Zn–Zn bond lengths. In the twenty-second Zn site, Zn is bonded in a 2-coordinate geometry to three Ni and eight Zn atoms. The Zn–Zn bond length is 2.74 Å. In the twenty-third Zn site, Zn is bonded in a 11-coordinate geometry to three Ni and four Zn atoms. In the twenty-fourth Zn site, Zn is bonded in a 1-coordinate geometry to three Ni and eight Zn atoms. Both Zn–Zn bond lengths are 2.65 Å. In the twenty-fifth Zn site, Zn is bonded in a 4-coordinate geometry to four Ni and four Zn atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded in a 4-coordinate geometry to four Ni and six Zn atoms. In the twenty-seventh Zn site, Zn is bonded in a 12-coordinate geometry to four Ni and eight Zn atoms. Both Zn–Zn bond lengths are 2.65 Å. In the twenty-eighth Zn site, Zn is bonded in a 3-coordinate geometry to three Ni and five Zn atoms. The Zn–Zn bond length is 2.56 Å. In the twenty-ninth Zn site, Zn is bonded in a 4-coordinate geometry to four Ni and six Zn atoms. In the thirtieth Zn site, Zn is bonded in a 12-coordinate geometry to four Ni and eight Zn atoms. The Zn–Zn bond length is 2.56 Å. In the thirty-first Zn site, Zn is bonded in a 3-coordinate geometry to three Ni and nine Zn atoms. The Zn–Zn bond length is 2.79 Å. In the thirty-second Zn site, Zn is bonded in a 4-coordinate geometry to four Ni and six Zn atoms. In the thirty-third Zn site, Zn is bonded in a 12-coordinate geometry to four Ni and eight 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:
- 1276919
- Report Number(s):
- mp-581951
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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