U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on V2ZnP3NO15 by Materials Project
Abstract
(V2Zn(PO5)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one V2Zn(PO5)3 framework. In the V2Zn(PO5)3 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.16 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.20 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.96 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 a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the third P5+more »
- Publication Date:
- Other Number(s):
- mp-1198608
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; N-O-P-V-Zn; V2ZnP3NO15; crystal structure
- OSTI Identifier:
- 1685795
- DOI:
- https://doi.org/10.17188/1685795
Citation Formats
Materials Data on V2ZnP3NO15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685795.
Materials Data on V2ZnP3NO15 by Materials Project. United States. doi:https://doi.org/10.17188/1685795
2020.
"Materials Data on V2ZnP3NO15 by Materials Project". United States. doi:https://doi.org/10.17188/1685795. https://www.osti.gov/servlets/purl/1685795. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1685795,
title = {Materials Data on V2ZnP3NO15 by Materials Project},
abstractNote = {(V2Zn(PO5)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one V2Zn(PO5)3 framework. In the V2Zn(PO5)3 framework, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.16 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.20 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.96 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 a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom.},
doi = {10.17188/1685795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}