Materials Data on K2NaTlO3 by Materials Project
K2NaTlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.27 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.35 Å. Tl3+ is bonded to four O2- atoms to form distorted TlO4 tetrahedra that share corners with five equivalent NaO4 tetrahedra and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.13–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+, one Na1+, and one Tl3+ atom to form distorted corner-sharing OK4NaTl octahedra. The corner-sharing octahedra tilt angles range from 65–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, one Na1+, and two equivalent Tl3+ atoms.
- 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:
- 1271742
- Report Number(s):
- mp-560950
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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