U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaMg7 by Materials Project
Abstract
CaMg7 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 MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Ca–Mg bond lengths. There are four 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 CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. 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 four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. Theremore »
- Publication Date:
- Other Number(s):
- mp-1016276
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Mg; CaMg7; crystal structure
- OSTI Identifier:
- 1652624
- DOI:
- https://doi.org/10.17188/1652624
Citation Formats
Materials Data on CaMg7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1652624.
Materials Data on CaMg7 by Materials Project. United States. doi:https://doi.org/10.17188/1652624
2017.
"Materials Data on CaMg7 by Materials Project". United States. doi:https://doi.org/10.17188/1652624. https://www.osti.gov/servlets/purl/1652624. Pub date:Fri Mar 31 04:00:00 UTC 2017
@article{osti_1652624,
title = {Materials Data on CaMg7 by Materials Project},
abstractNote = {CaMg7 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 MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.32 Å) Ca–Mg bond lengths. There are four 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 CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. 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 four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.39 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCa2Mg10 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with fourteen MgCa2Mg10 cuboctahedra.},
doi = {10.17188/1652624},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {3}
}