Materials Data on NaMg14Ga by Materials Project

Dataset · Fri May 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653355· OSTI ID:1653355

NaMg14Ga 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 MgMg10Ga2 cuboctahedra, edges with eighteen MgNaMg10Ga cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.22 Å) Na–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with sixteen MgMg10Ga2 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.21 Å. Both Mg–Ga bond lengths are 3.17 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 GaMg12 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the fourth Mg site, Mg is bonded to one Na, ten Mg, and one Ga atom to form distorted MgNaMg10Ga cuboctahedra that share corners with eighteen MgNaMg10Ga cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.17 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 3.17 Å. In the fifth Mg site, Mg is bonded to one Na, ten Mg, and one Ga atom to form distorted MgNaMg10Ga cuboctahedra that share corners with eighteen MgNaMg10Ga cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are two shorter (3.17 Å) and one longer (3.23 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 3.17 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgNaMg10Ga cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with three equivalent NaMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgNa2Mg10 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with eighteen MgNaMg10Ga cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1653355
• Report Number(s): mp-1026652
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Mg-Na
NaMg14Ga
crystal structure