Materials Data on Tl5In3Se8 by Materials Project
Tl5In3Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are three inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.50 Å) and four longer (3.54 Å) Tl–Se bond lengths. In the second Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.54 Å) and four longer (3.56 Å) Tl–Se bond lengths. In the third Tl+1.40+ site, Tl+1.40+ is bonded to four equivalent Se2- atoms to form TlSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Tl–Se bond lengths are 2.73 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the third In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent TlSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Tl+1.40+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to five Tl+1.40+ and one In3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1663624
- Report Number(s):
- mp-1216735
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on In2Sb4Pb4Se13 by Materials Project
Materials Data on K2In3CuSe6 by Materials Project