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Title: Materials Data on Na3PO12 by Materials Project

Abstract

Na3PO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.17–2.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.59 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the sixth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distancesmore » ranging from 2.36–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.80 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.33 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Na atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom.« less

Publication Date:
Other Number(s):
mp-1182739
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; Na3PO12; Na-O-P
OSTI Identifier:
1710675
DOI:
https://doi.org/10.17188/1710675

Citation Formats

The Materials Project. Materials Data on Na3PO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710675.
The Materials Project. Materials Data on Na3PO12 by Materials Project. United States. doi:https://doi.org/10.17188/1710675
The Materials Project. 2020. "Materials Data on Na3PO12 by Materials Project". United States. doi:https://doi.org/10.17188/1710675. https://www.osti.gov/servlets/purl/1710675. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1710675,
title = {Materials Data on Na3PO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3PO12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.17–2.61 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.59 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.76 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.59 Å. In the sixth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.50–1.80 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.33 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Na atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the twelfth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.26 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.37 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one O atom. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three Na atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one O atom.},
doi = {10.17188/1710675},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}