Materials Data on TaNb(Cu3Te4)2 by Materials Project
TaNb(Cu3Te4)2 is Stannite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent Te2- atoms to form TaTe4 tetrahedra that share edges with six CuTe4 tetrahedra. All Ta–Te bond lengths are 2.67 Å. Nb5+ is bonded to four equivalent Te2- atoms to form NbTe4 tetrahedra that share edges with six CuTe4 tetrahedra. All Nb–Te bond lengths are 2.67 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with eight CuTe4 tetrahedra, an edgeedge with one TaTe4 tetrahedra, and an edgeedge with one NbTe4 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 eight equivalent CuTe4 tetrahedra and edges with two equivalent NbTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with eight equivalent CuTe4 tetrahedra and edges with two equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ta5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeTaCu3 tetrahedra. In the second Te2- site, Te2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted TeNbCu3 tetrahedra that share corners with six TeTaCu3 tetrahedra and edges with three equivalent TeNbCu3 tetrahedra.
- 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:
- 1689606
- Report Number(s):
- mp-1217929
- Country of Publication:
- United States
- Language:
- English
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