Materials Data on NaMg14Ni by Materials Project
NaMg14Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with six MgNa2Mg10 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgNa2Mg10 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.21 Å) Na–Mg bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.30 Å. Both Mg–Ni bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.29 Å. In the third Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with eight MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Na, ten Mg, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.33 Å. The Mg–Ni bond length is 2.90 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Ni2 cuboctahedra, faces with three equivalent NaMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.
- 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:
- 1651858
- Report Number(s):
- mp-1028368
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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