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Title: Materials Data on Na3SnPCO7 by Materials Project

Abstract

Na3SnCPO7 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 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.78 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO5 trigonal bipyramids. 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 2-coordinate geometry to one Na1+, one Sn2+, and one C4+ atom.more » In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted edge-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Sn2+, and one P5+ atom to form distorted edge-sharing ONa2SnP tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-754061
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3SnPCO7; C-Na-O-P-Sn
OSTI Identifier:
1289233
DOI:
https://doi.org/10.17188/1289233

Citation Formats

The Materials Project. Materials Data on Na3SnPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289233.
The Materials Project. Materials Data on Na3SnPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1289233
The Materials Project. 2020. "Materials Data on Na3SnPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1289233. https://www.osti.gov/servlets/purl/1289233. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1289233,
title = {Materials Data on Na3SnPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3SnCPO7 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 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.78 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.44–2.55 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO5 trigonal bipyramids. 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 2-coordinate geometry to one Na1+, one Sn2+, and one C4+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted edge-sharing ONa3C tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Na1+, one Sn2+, and one P5+ atom to form distorted edge-sharing ONa2SnP tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom.},
doi = {10.17188/1289233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}