Materials Data on CaMg15 by Materials Project

Dataset · Fri Apr 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653435· OSTI ID:1653435

CaMg15 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 MgMg12 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.27 Å) Ca–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.27 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCaMg11 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.33 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the fourth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.30 Å. In the fifth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with seventeen MgMg12 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: 1653435
• Report Number(s): mp-1023508
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mg
CaMg15
crystal structure