U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Mg by Materials Project
Abstract
Ca2Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen CaCa10Mg2 cuboctahedra, edges with ten CaCa8Mg4 cuboctahedra, and faces with twelve CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.80 Å. Both Ca–Mg bond lengths are 3.62 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.67–3.77 Å. All Ca–Mg bond lengths are 3.64 Å. In the third Ca site, Ca is bonded to six Ca and six Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa6Mg6 cuboctahedra. Both Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.64 Å. In the fourth Ca site, Ca is bonded to eight Ca and four Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with six equivalent CaCa8Mg4 cuboctahedra, edges with twelve CaCa10Mg2 cuboctahedra, and faces with sixteenmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1038760
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca2Mg; Ca-Mg
- OSTI Identifier:
- 1676345
- DOI:
- https://doi.org/10.17188/1676345
Citation Formats
The Materials Project. Materials Data on Ca2Mg by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1676345.
The Materials Project. Materials Data on Ca2Mg by Materials Project. United States. doi:https://doi.org/10.17188/1676345
The Materials Project. 2017.
"Materials Data on Ca2Mg by Materials Project". United States. doi:https://doi.org/10.17188/1676345. https://www.osti.gov/servlets/purl/1676345. Pub date:Tue May 30 00:00:00 EDT 2017
@article{osti_1676345,
title = {Materials Data on Ca2Mg by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen CaCa10Mg2 cuboctahedra, edges with ten CaCa8Mg4 cuboctahedra, and faces with twelve CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.80 Å. Both Ca–Mg bond lengths are 3.62 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.67–3.77 Å. All Ca–Mg bond lengths are 3.64 Å. In the third Ca site, Ca is bonded to six Ca and six Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa6Mg6 cuboctahedra. Both Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.64 Å. In the fourth Ca site, Ca is bonded to eight Ca and four Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with six equivalent CaCa8Mg4 cuboctahedra, edges with twelve CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.73 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms.},
doi = {10.17188/1676345},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}