Materials Data on SrMg14Ga by Materials Project

Dataset · Thu May 11 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1675476· OSTI ID:1675476

SrMg14Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, corners with twelve equivalent MgMg10Ga2 cuboctahedra, edges with eighteen MgSr2Mg10 cuboctahedra, faces with two equivalent GaMg12 cuboctahedra, and faces with eighteen MgSr2Mg10 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.38 Å) Sr–Mg bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgSr2Mg10 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with sixteen MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eighteen MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.38 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 SrMg12 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 MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.31 Å. Both Mg–Ga bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent GaMg12 cuboctahedra, corners with fourteen MgMg10Ga2 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with sixteen MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eighteen MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.38 Å. In the fourth Mg site, Mg is bonded to one Sr, ten Mg, and one Ga atom to form distorted MgSrMg10Ga cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with two equivalent GaMg12 cuboctahedra, edges with fourteen MgSr2Mg10 cuboctahedra, a faceface with one SrMg12 cuboctahedra, a faceface with one GaMg12 cuboctahedra, and faces with eighteen MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.28 Å. The Mg–Ga bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgSr2Mg10 cuboctahedra, faces with three equivalent SrMg12 cuboctahedra, faces with three equivalent GaMg12 cuboctahedra, and faces with fourteen MgSr2Mg10 cuboctahedra. Ga is bonded to twelve Mg atoms to form GaMg12 cuboctahedra that share corners with six equivalent GaMg12 cuboctahedra, corners with twelve MgSr2Mg10 cuboctahedra, edges with eighteen MgMg10Ga2 cuboctahedra, faces with two equivalent SrMg12 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: 1675476
• Report Number(s): mp-1026574
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-Mg-Sr
SrMg14Ga
crystal structure