Materials Data on MgTl3 by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1737173· OSTI ID:1737173

MgTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Tl atoms to form MgTl12 cuboctahedra that share corners with four equivalent MgTl12 cuboctahedra, corners with eight equivalent TlMg4Tl8 cuboctahedra, edges with eight equivalent MgTl12 cuboctahedra, edges with sixteen equivalent TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with fourteen TlMg4Tl8 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.47 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Mg and eight equivalent Tl atoms to form distorted TlMg4Tl8 cuboctahedra that share corners with four equivalent TlMg4Tl8 cuboctahedra, corners with eight equivalent MgTl12 cuboctahedra, edges with twenty-four TlMg4Tl8 cuboctahedra, faces with six equivalent MgTl12 cuboctahedra, and faces with twelve TlMg4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. In the second Tl site, Tl is bonded to four equivalent Mg and eight Tl atoms to form TlMg4Tl8 cuboctahedra that share corners with twelve equivalent TlMg4Tl8 cuboctahedra, edges with eight equivalent MgTl12 cuboctahedra, edges with sixteen TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with fourteen TlMg4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.37 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: 1737173
• Report Number(s): mp-1185990
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Tl
MgTl3
crystal structure