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Title: Materials Data on Na3TlPCO7 by Materials Project

Abstract

Na3TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.94 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tl3+, and one C3+ atom. In the third O2- site, O2-more » is bonded in a distorted single-bond geometry to three Na1+, one Tl3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Tl3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-768155
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; Na3TlPCO7; C-Na-O-P-Tl
OSTI Identifier:
1298238
DOI:
10.17188/1298238

Citation Formats

The Materials Project. Materials Data on Na3TlPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298238.
The Materials Project. Materials Data on Na3TlPCO7 by Materials Project. United States. doi:10.17188/1298238.
The Materials Project. 2020. "Materials Data on Na3TlPCO7 by Materials Project". United States. doi:10.17188/1298238. https://www.osti.gov/servlets/purl/1298238. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298238,
title = {Materials Data on Na3TlPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.73 Å. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.44–2.94 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Tl3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Tl3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Tl3+, and one P5+ atom.},
doi = {10.17188/1298238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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