Materials Data on MnTl3 by Materials Project

Dataset · Mon Aug 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1664332· OSTI ID:1664332

MnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Tl atoms to form MnTl12 cuboctahedra that share corners with four equivalent MnTl12 cuboctahedra, corners with eight equivalent TlMn4Tl8 cuboctahedra, edges with eight equivalent MnTl12 cuboctahedra, edges with sixteen equivalent TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with fourteen TlMn4Tl8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.37 Å) Mn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Mn and eight Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with twelve equivalent TlMn4Tl8 cuboctahedra, edges with eight equivalent MnTl12 cuboctahedra, edges with sixteen TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with fourteen TlMn4Tl8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.37 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Mn and eight equivalent Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent TlMn4Tl8 cuboctahedra, corners with eight equivalent MnTl12 cuboctahedra, edges with twenty-four TlMn4Tl8 cuboctahedra, faces with six equivalent MnTl12 cuboctahedra, and faces with twelve TlMn4Tl8 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: 1664332
• Report Number(s): mp-1186009
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mn-Tl
MnTl3
crystal structure