U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb2P4O15 by Materials Project
Abstract
Nb2P4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.73–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.73–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556760
- 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; Nb2P4O15; Nb-O-P
- OSTI Identifier:
- 1269522
- DOI:
- https://doi.org/10.17188/1269522
Citation Formats
The Materials Project. Materials Data on Nb2P4O15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269522.
The Materials Project. Materials Data on Nb2P4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1269522
The Materials Project. 2020.
"Materials Data on Nb2P4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1269522. https://www.osti.gov/servlets/purl/1269522. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269522,
title = {Materials Data on Nb2P4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2P4O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.73–2.34 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.73–2.34 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–21°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–26°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.},
doi = {10.17188/1269522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}