Title: Materials Data on Na4Nb9(P2O13)3 by Materials Project

Abstract

Na4Nb9(P2O13)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.65 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 2.40–2.90 Å. There are five inequivalent Nb+4.89+ sites. In the first Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the third Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6more » octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the fourth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the fifth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (1.99 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three 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 12–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 12–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third 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 10–32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nb+4.89+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb+4.89+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Nb+4.89+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.89+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.89+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-554356

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; Na4Nb9(P2O13)3; Na-Nb-O-P

OSTI Identifier:

1267867

DOI:

https://doi.org/10.17188/1267867