U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VP2H8(NO4)2 by Materials Project
Abstract
(NH4)2VOP2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonium molecules and one V(PO4)2 sheet oriented in the (1, 0, 0) direction. In the V(PO4)2 sheet, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. The O–V bond length is 1.64 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. Both O–P bond lengths are 1.65 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond lengthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765665
- 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; VP2H8(NO4)2; H-N-O-P-V
- OSTI Identifier:
- 1296179
- DOI:
- https://doi.org/10.17188/1296179
Citation Formats
The Materials Project. Materials Data on VP2H8(NO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1296179.
The Materials Project. Materials Data on VP2H8(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1296179
The Materials Project. 2020.
"Materials Data on VP2H8(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1296179. https://www.osti.gov/servlets/purl/1296179. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1296179,
title = {Materials Data on VP2H8(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NH4)2VOP2O7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ammonium molecules and one V(PO4)2 sheet oriented in the (1, 0, 0) direction. In the V(PO4)2 sheet, V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. The O–V bond length is 1.64 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. Both O–P bond lengths are 1.65 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å. The O–P bond length is 1.55 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–P bond length is 1.55 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ 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 single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–P bond length is 1.55 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 2.01 Å.},
doi = {10.17188/1296179},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}