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Title: Materials Data on Na2Ca(PO3)4 by Materials Project

Abstract

Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.33 Å) and two longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-541522
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; Na2Ca(PO3)4; Ca-Na-O-P
OSTI Identifier:
1265146
DOI:
https://doi.org/10.17188/1265146

Citation Formats

The Materials Project. Materials Data on Na2Ca(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265146.
The Materials Project. Materials Data on Na2Ca(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1265146
The Materials Project. 2020. "Materials Data on Na2Ca(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1265146. https://www.osti.gov/servlets/purl/1265146. Pub date:Tue Jul 21 00:00:00 EDT 2020
@article{osti_1265146,
title = {Materials Data on Na2Ca(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Ca(PO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.33 Å) and two longer (2.66 Å) Na–O bond lengths. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one P5+ atom.},
doi = {10.17188/1265146},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}