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Title: Materials Data on NaCa(PO2)3 by Materials Project

Abstract

NaCa(PO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent CaO6 octahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with three equivalent NaO6 octahedra. All Ca–O bond lengths are 2.37 Å. P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1204065
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; NaCa(PO2)3; Ca-Na-O-P
OSTI Identifier:
1740698
DOI:
https://doi.org/10.17188/1740698

Citation Formats

The Materials Project. Materials Data on NaCa(PO2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740698.
The Materials Project. Materials Data on NaCa(PO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740698
The Materials Project. 2020. "Materials Data on NaCa(PO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740698. https://www.osti.gov/servlets/purl/1740698. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740698,
title = {Materials Data on NaCa(PO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCa(PO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent CaO6 octahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with three equivalent NaO6 octahedra. All Ca–O bond lengths are 2.37 Å. P3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both P–O bond lengths are 1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ca2+, and one P3+ atom.},
doi = {10.17188/1740698},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}