Materials Data on Mg4Zn7 by Materials Project
Mg4Zn7 is Hexagonal Laves-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and ten Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.41 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.09 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 2.96–3.16 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.11 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and eight Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. There are a spread of Mg–Zn bond distances ranging from 2.91–3.12 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.16 Å) and one longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.03–3.12 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.20 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.02–3.11 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.24 Å) and one longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.02–3.11 Å. In the eighth Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and eight Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.10 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.11 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.13 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are one shorter (3.16 Å) and two longer (3.20 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.99–3.11 Å. In the twelfth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.25 Å. There are a spread of Mg–Zn bond distances ranging from 3.02–3.10 Å. In the thirteenth Mg site, Mg is bonded in a 7-coordinate geometry to seven Mg and six Zn atoms. The Mg–Mg bond length is 2.79 Å. There are a spread of Mg–Zn bond distances ranging from 2.87–2.94 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.12 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 3.22 Å. There are a spread of Mg–Zn bond distances ranging from 3.01–3.10 Å. In the sixteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Zn bond distances ranging from 3.03–3.12 Å. In the seventeenth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and ten Zn atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Zn bond distances ranging from 2.99–3.11 Å. In the eighteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. There are a spread of Mg–Zn bond distances ranging from 3.01–3.11 Å. In the nineteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Zn atoms. The Mg–Mg bond length is 2.94 Å. There are a spread of Mg–Zn bond distances ranging from 2.96–3.15 Å. In the twentieth Mg site, Mg is bonded in a 7-coordinate geometry to six Mg and six Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.86–2.94 Å. There are thirty-five inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.68 Å. In the second Zn site, Zn is bonded to seven Mg and five Zn atoms to form ZnMg7Zn5 cuboctahedra that share corners with twelve ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.70 Å. In the third Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.64 Å. In the fourth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the fifth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.70 Å. In the sixth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.67 Å. In the seventh Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.64 Å. In the eighth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.67 Å. In the ninth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fifteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.68 Å. In the tenth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg7Zn5 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.70 Å. In the eleventh Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.69 Å. In the twelfth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.63–2.67 Å. In the thirteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.64 Å. In the fourteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fourteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.71 Å. In the fifteenth Zn site, Zn is bonded to seven Mg and five Zn atoms to form ZnMg7Zn5 cuboctahedra that share corners with twelve ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.68 Å. In the sixteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.67 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.77 Å) Zn–Zn bond lengths. In the eighteenth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg7Zn5 cuboctahedra, and faces with eighteen ZnMg6Zn6 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.63 Å) Zn–Zn bond lengths. In the nineteenth Zn site, Zn is bonded to seven Mg and five Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg7Zn5 cuboctahedra. The Zn–Zn bond length is 2.59 Å. In the twentieth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. The Zn–Zn bond length is 2.62 Å. In the twenty-first Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with fifteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.52–2.77 Å. In the twenty-second Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with eighteen ZnMg7Zn5 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with eighteen ZnMg6Zn6 cuboctahedra. The Zn–Zn bond length is 2.63 Å. In the twenty-third Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. The Zn–Zn bond length is 2.63 Å. In the twenty-fourth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fifteen ZnMg7Zn5 cuboctahedra, edges with four ZnMg6Zn6 cuboctahedra, and faces with seventeen ZnMg6Zn6 cuboctahedra. There are one shorter (2.60 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the twenty-fifth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. In the twenty-sixth Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with five ZnMg7Zn5 cuboctahedra, and faces with fifteen ZnMg7Zn5 cuboctahedra. In the twenty-seventh Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fifteen ZnMg6Zn6 cuboctahedra, edges with four ZnMg6Zn6 cuboctahedra, and faces with seventeen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.68 Å. In the twenty-eighth Zn site, Zn is bonded to six Mg and six Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnMg6Zn6 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with fourteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, and faces with nineteen ZnMg7Zn5 cuboctahedra. In the thirtieth Zn site, Zn is bonded to six Mg and six Zn atoms to form ZnMg6Zn6 cuboctahedra that share corners with sixteen ZnMg6Zn6 cuboctahedra, edges with six ZnMg7Zn5 cuboctahedra, and faces with eighteen ZnMg7Zn5 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.70 Å. In the thirty-first Zn site,
- 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:
- 1283699
- Report Number(s):
- mp-680671
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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