Materials Data on Ba2Tl2Zn3(SnO3)4 by Materials Project
(BaTlSnO4)2Zn(ZnSnO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BaTlSnO4 sheets oriented in the (0, 0, 1) direction; four ZnSnO2 sheets oriented in the (0, 0, 1) direction; and two zinc molecules. In each BaTlSnO4 sheet, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. Tl1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.02–2.79 Å. Sn3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sn3+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Tl1+ atom. In each ZnSnO2 sheet, Zn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Zn–O bond lengths are 2.04 Å. Sn3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.26 Å. O2- is bonded in a distorted see-saw-like geometry to two equivalent Zn2+ and two equivalent Sn3+ 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:
- 1317960
- Report Number(s):
- mvc-10620
- Country of Publication:
- United States
- Language:
- English
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