U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca7(Mg3Si7)2 by Materials Project
Abstract
Ca7Mg6Si14 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Mg and nine Si atoms. All Ca–Mg bond lengths are 3.55 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.29 Å. In the second Ca site, Ca is bonded to twelve equivalent Si atoms to form face-sharing CaSi12 cuboctahedra. All Ca–Si bond lengths are 3.15 Å. Mg is bonded to four equivalent Ca and four Si atoms to form a mixture of distorted edge and face-sharing MgCa4Si4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca, two equivalent Mg, and one Si atom. The Si–Si bond length is 2.27 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca and three Si atoms. Both Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Mgmore »
- Publication Date:
- Other Number(s):
- mp-1214041
- 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-Si; Ca7(Mg3Si7)2; crystal structure
- OSTI Identifier:
- 1711310
- DOI:
- https://doi.org/10.17188/1711310
Citation Formats
Materials Data on Ca7(Mg3Si7)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1711310.
Materials Data on Ca7(Mg3Si7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711310
2019.
"Materials Data on Ca7(Mg3Si7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711310. https://www.osti.gov/servlets/purl/1711310. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1711310,
title = {Materials Data on Ca7(Mg3Si7)2 by Materials Project},
abstractNote = {Ca7Mg6Si14 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four equivalent Mg and nine Si atoms. All Ca–Mg bond lengths are 3.55 Å. There are a spread of Ca–Si bond distances ranging from 3.13–3.29 Å. In the second Ca site, Ca is bonded to twelve equivalent Si atoms to form face-sharing CaSi12 cuboctahedra. All Ca–Si bond lengths are 3.15 Å. Mg is bonded to four equivalent Ca and four Si atoms to form a mixture of distorted edge and face-sharing MgCa4Si4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.77 Å) Mg–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four equivalent Ca, two equivalent Mg, and one Si atom. The Si–Si bond length is 2.27 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca and three Si atoms. Both Si–Si bond lengths are 2.34 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Mg atoms.},
doi = {10.17188/1711310},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}