Materials Data on Tl2FeCu3Te4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1654603· OSTI ID:1654603

FeCu3Tl2Te4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Te2- atoms to form FeTe4 tetrahedra that share corners with four equivalent FeTe4 tetrahedra and edges with four equivalent CuTe4 tetrahedra. All Fe–Te bond lengths are 2.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and edges with four equivalent FeTe4 tetrahedra. All Cu–Te bond lengths are 2.62 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are four shorter (3.58 Å) and four longer (3.65 Å) Tl–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to two equivalent Fe3+, two equivalent Cu1+, and four equivalent Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Cu1+ and four equivalent Tl1+ atoms.

• 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: 1654603
• Report Number(s): mp-1216768
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Fe-Te-Tl
Tl2FeCu3Te4
crystal structure