Materials Data on SrMg14Cu by Materials Project

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

DOI:https://doi.org/10.17188/1672019· OSTI ID:1672019

SrMg14Cu 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 MgMg10Cu2 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.38 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.31 Å. Both Mg–Cu bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.37 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.22–3.27 Å. The Mg–Cu bond length is 3.00 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, faces with three equivalent SrMg12 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve equivalent MgSr2Mg10 cuboctahedra, edges with six equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with twelve MgMg10Cu2 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: 1672019
• Report Number(s): mp-1026873
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Mg-Sr
SrMg14Cu
crystal structure