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Title: Materials Data on Na3SrPCO7 by Materials Project

Abstract

Na3SrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 2.43–2.93 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.99 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.55 Å)more » and three longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, two equivalent Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Sr2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554145
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; Na3SrPCO7; C-Na-O-P-Sr
OSTI Identifier:
1267762
DOI:
10.17188/1267762

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3SrPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267762.
Persson, Kristin, & Project, Materials. Materials Data on Na3SrPCO7 by Materials Project. United States. doi:10.17188/1267762.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na3SrPCO7 by Materials Project". United States. doi:10.17188/1267762. https://www.osti.gov/servlets/purl/1267762. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267762,
title = {Materials Data on Na3SrPCO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3SrCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 2.43–2.93 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.99 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.14 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, two equivalent Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Sr2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom.},
doi = {10.17188/1267762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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