U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VPNO5 by Materials Project
Abstract
(VOPO4)2N2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of eight ammonia molecules and one VOPO4 framework. In the VOPO4 framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–O bond distances ranging from 1.68–2.12 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra thatmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200963
- 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; VPNO5; N-O-P-V
- OSTI Identifier:
- 1684317
- DOI:
- https://doi.org/10.17188/1684317
Citation Formats
The Materials Project. Materials Data on VPNO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1684317.
The Materials Project. Materials Data on VPNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1684317
The Materials Project. 2020.
"Materials Data on VPNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1684317. https://www.osti.gov/servlets/purl/1684317. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684317,
title = {Materials Data on VPNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {(VOPO4)2N2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of eight ammonia molecules and one VOPO4 framework. In the VOPO4 framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–O bond distances ranging from 1.68–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of V–O bond distances ranging from 1.68–2.12 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.53 Å) and two longer (1.57 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There is three shorter (1.55 Å) and one longer (1.56 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom.},
doi = {10.17188/1684317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}