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Title: Materials Data on Na2Nb2(P2O7)3 by Materials Project

Abstract

Na2Nb2(P2O7)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 pentagonal pyramids. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.39 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are four inequivalent O2- sites. In the firstmore » O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1203771
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; Na2Nb2(P2O7)3; Na-Nb-O-P
OSTI Identifier:
1652798
DOI:
https://doi.org/10.17188/1652798

Citation Formats

The Materials Project. Materials Data on Na2Nb2(P2O7)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652798.
The Materials Project. Materials Data on Na2Nb2(P2O7)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652798
The Materials Project. 2019. "Materials Data on Na2Nb2(P2O7)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652798. https://www.osti.gov/servlets/purl/1652798. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652798,
title = {Materials Data on Na2Nb2(P2O7)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Nb2(P2O7)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 pentagonal pyramids. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.39 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.00 Å) Nb–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NbO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.},
doi = {10.17188/1652798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}