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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-756769
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2TlPCO7; C-Na-O-P-Tl
OSTI Identifier:
1290622
DOI:
https://doi.org/10.17188/1290622

Citation Formats

The Materials Project. Materials Data on Na2TlPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290622.
The Materials Project. Materials Data on Na2TlPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1290622
The Materials Project. 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},
author = {The 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}
}