U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaYMg6 by Materials Project
Abstract
CaMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.31–3.48 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.19more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1023319
- 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; CaYMg6; Ca-Mg-Y
- OSTI Identifier:
- 1716879
- DOI:
- https://doi.org/10.17188/1716879
Citation Formats
The Materials Project. Materials Data on CaYMg6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1716879.
The Materials Project. Materials Data on CaYMg6 by Materials Project. United States. doi:https://doi.org/10.17188/1716879
The Materials Project. 2020.
"Materials Data on CaYMg6 by Materials Project". United States. doi:https://doi.org/10.17188/1716879. https://www.osti.gov/servlets/purl/1716879. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1716879,
title = {Materials Data on CaYMg6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.31–3.48 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.45 Å. Both Mg–Y bond lengths are 3.35 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.48 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent CaMg12 cuboctahedra.},
doi = {10.17188/1716879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}