U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2TlPCO7 by Materials Project
Abstract
Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.68 Å. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.36 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share cornersmore »
- Publication Date:
- Other Number(s):
- mp-756769
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Na-O-P-Tl; Na2TlPCO7; crystal structure
- OSTI Identifier:
- 1290622
- DOI:
- https://doi.org/10.17188/1290622
Citation Formats
Materials Data on Na2TlPCO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290622.
Materials Data on Na2TlPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1290622
2020.
"Materials Data on Na2TlPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1290622. https://www.osti.gov/servlets/purl/1290622. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290622,
title = {Materials Data on Na2TlPCO7 by Materials Project},
abstractNote = {Na2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.68 Å. Tl3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.23–2.36 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one C4+ atom to form distorted ONa2TlC trigonal pyramids that share corners with three equivalent ONa2TlP tetrahedra and edges with two equivalent ONa2TlC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Tl3+, and one P5+ atom to form distorted corner-sharing ONa2TlP tetrahedra.},
doi = {10.17188/1290622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}