Materials Data on CaYMg6 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716879· OSTI ID:1716879

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.

• 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: 1716879
• Report Number(s): mp-1023319
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mg-Y
CaYMg6
crystal structure