Materials Data on Y2Mg by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758346· OSTI ID:1758346

MgY2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are two shorter (3.48 Å) and two longer (3.51 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.43–3.47 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form distorted MgY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with three equivalent MgY8Mg4 cuboctahedra, edges with fifteen YY10Mg2 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.51 Å. There are a spread of Mg–Y bond distances ranging from 3.46–3.59 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with eight equivalent MgY8Mg4 cuboctahedra, edges with ten YY6Mg6 cuboctahedra, faces with eight MgY8Mg4 cuboctahedra, and faces with twelve YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.61 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with six YY6Mg6 cuboctahedra, edges with twelve MgY8Mg4 cuboctahedra, faces with six MgY8Mg4 cuboctahedra, and faces with fourteen YY10Mg2 cuboctahedra. There are four shorter (3.51 Å) and two longer (3.52 Å) Y–Y bond lengths. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen YY10Mg2 cuboctahedra, edges with four equivalent MgY8Mg4 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with ten MgY8Mg4 cuboctahedra, and faces with ten YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å. In the fourth Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, corners with twelve MgY8Mg4 cuboctahedra, edges with six MgY8Mg4 cuboctahedra, edges with twelve YY10Mg2 cuboctahedra, faces with four MgY8Mg4 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. Both Y–Y bond lengths are 3.51 Å.

• 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: 1758346
• Report Number(s): mp-1094522
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Y
Y2Mg
crystal structure