Materials Data on Tl(BiSe2)3 by Materials Project
Tl(BiSe2)2Bi(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two bismuth molecules; four selenium molecules; and one Tl(BiSe2)2 sheet oriented in the (0, 0, 1) direction. In the Tl(BiSe2)2 sheet, there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. All Tl–Se bond lengths are 3.28 Å. In the second Tl3+ site, Tl3+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Tl–Se bond lengths are 3.28 Å. Bi3+ is bonded in a linear geometry to two Se2- atoms. Both Bi–Se bond lengths are 2.79 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl3+, one Bi3+, and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Tl3+, one Bi3+, and one Se2- atom. The Se–Se bond length is 2.37 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:
- 1665400
- Report Number(s):
- mp-1207319
- Country of Publication:
- United States
- Language:
- English
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