U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb2(PO4)3 by Materials Project
Abstract
Nb2P3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. 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 8–32°. 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 17–28°. All P–O bond lengths are 1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-26390
- 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; Nb2(PO4)3; Nb-O-P
- OSTI Identifier:
- 1201165
- DOI:
- https://doi.org/10.17188/1201165
Citation Formats
The Materials Project. Materials Data on Nb2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201165.
The Materials Project. Materials Data on Nb2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1201165
The Materials Project. 2020.
"Materials Data on Nb2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1201165. https://www.osti.gov/servlets/purl/1201165. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1201165,
title = {Materials Data on Nb2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2P3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. 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 8–32°. 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 17–28°. All P–O bond lengths are 1.54 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 11–31°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Nb+4.50+ and one P5+ atom.},
doi = {10.17188/1201165},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}