Materials Data on Cs2Na3TlO4 by Materials Project
Cs2Na3TlO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.52 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.53 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent TlO4 tetrahedra, corners with four NaO4 tetrahedra, an edgeedge with one TlO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with six NaO4 tetrahedra and edges with three NaO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.20–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+, four Na1+, and one Tl3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to one Cs1+, three Na1+, and one Tl3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cs1+, two Na1+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+, three Na1+, and one Tl3+ 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:
- 1272357
- Report Number(s):
- mp-562541
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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