U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuP2H12N2(O4F)2 by Materials Project
Abstract
CuP2H4(O4F)2(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two CuP2H4(O4F)2 ribbons oriented in the (0, 1, 0) direction. In each CuP2H4(O4F)2 ribbon, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are four shorter (2.02 Å) and two longer (2.33 Å) Cu–O bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two equivalent H1+ atoms. F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-690769
- 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; CuP2H12N2(O4F)2; Cu-F-H-N-O-P
- OSTI Identifier:
- 1284573
- DOI:
- https://doi.org/10.17188/1284573
Citation Formats
The Materials Project. Materials Data on CuP2H12N2(O4F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284573.
The Materials Project. Materials Data on CuP2H12N2(O4F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284573
The Materials Project. 2020.
"Materials Data on CuP2H12N2(O4F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284573. https://www.osti.gov/servlets/purl/1284573. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284573,
title = {Materials Data on CuP2H12N2(O4F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuP2H4(O4F)2(NH4)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four ammonium molecules and two CuP2H4(O4F)2 ribbons oriented in the (0, 1, 0) direction. In each CuP2H4(O4F)2 ribbon, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent PO3F tetrahedra. There are four shorter (2.02 Å) and two longer (2.33 Å) Cu–O bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.52 Å) and two longer (1.53 Å) P–O bond length. The P–F bond length is 1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two equivalent H1+ atoms. F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1284573},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}