Materials Data on CaMg14Co by Materials Project

Dataset · Wed May 17 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1676048· OSTI ID:1676048

CaMg14Co crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, edges with six equivalent MgCa2Mg10 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with twelve MgCa2Mg10 cuboctahedra. There are six shorter (3.20 Å) and six longer (3.29 Å) Ca–Mg bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CoMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with eight MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.33 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.27 Å. Both Mg–Co bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one Co atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.30 Å. The Mg–Co bond length is 2.93 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca, ten Mg, and one Co atom. Both Mg–Mg bond lengths are 3.22 Å. The Mg–Co bond length is 2.93 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 MgCa2Mg10 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, and faces with eight MgCa2Mg10 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, corners with twelve equivalent MgCa2Mg10 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with twelve MgMg10Co2 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: 1676048
• Report Number(s): mp-1028179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Co-Mg
CaMg14Co
crystal structure