Materials Data on NaPO4 by Materials Project
Abstract
NaPO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second 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 2.32–2.52 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 corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1180363
- 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; NaPO4; Na-O-P
- OSTI Identifier:
- 1672716
- DOI:
- https://doi.org/10.17188/1672716
Citation Formats
The Materials Project. Materials Data on NaPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1672716.
The Materials Project. Materials Data on NaPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1672716
The Materials Project. 2020.
"Materials Data on NaPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1672716. https://www.osti.gov/servlets/purl/1672716. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672716,
title = {Materials Data on NaPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPO4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second 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 2.32–2.52 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 corners with four equivalent NaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fifth O site, O is bonded in an L-shaped geometry to two Na atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms.},
doi = {10.17188/1672716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}