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Title: Materials Data on NaNb2PO8 by Materials Project

Abstract

NaNb2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.85–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners withmore » five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Nb–O bond distances ranging from 1.84–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Nb5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-560016
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; NaNb2PO8; Na-Nb-O-P
OSTI Identifier:
1271218
DOI:
https://doi.org/10.17188/1271218

Citation Formats

The Materials Project. Materials Data on NaNb2PO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271218.
The Materials Project. Materials Data on NaNb2PO8 by Materials Project. United States. doi:https://doi.org/10.17188/1271218
The Materials Project. 2020. "Materials Data on NaNb2PO8 by Materials Project". United States. doi:https://doi.org/10.17188/1271218. https://www.osti.gov/servlets/purl/1271218. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271218,
title = {Materials Data on NaNb2PO8 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNb2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.85–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Nb–O bond distances ranging from 1.84–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Nb5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.},
doi = {10.17188/1271218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}