Materials Data on La23Mg4Ni7 by Materials Project
Mg4La23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.47–3.74 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.68 Å) Mg–La bond lengths. There are nine inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent La, and two Ni atoms. Both La–La bond lengths are 3.82 Å. There are one shorter (3.45 Å) and one longer (3.66 Å) La–Ni bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to two equivalent La and three Ni atoms. Both La–La bond lengths are 3.80 Å. There are two shorter (2.99 Å) and one longer (3.05 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted water-like geometry to one Mg, one La, and four Ni atoms. The La–La bond length is 3.49 Å. There are two shorter (2.86 Å) and two longer (3.70 Å) La–Ni bond lengths. In the fourth La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both La–Ni bond lengths are 2.89 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.73 Å. All La–Ni bond lengths are 2.91 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to one Mg, eleven La, and two equivalent Ni atoms. There are a spread of La–La bond distances ranging from 3.66–4.08 Å. Both La–Ni bond lengths are 3.65 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. There are two shorter (2.90 Å) and one longer (2.92 Å) La–Ni bond lengths. In the eighth La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent La, and two Ni atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) La–Ni bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Ni atoms. All La–Ni bond lengths are 2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La 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:
- 1276894
- Report Number(s):
- mp-581781
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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