Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Materials Data on CuP2(HO)4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1725014· OSTI ID:1725014
CuP2(HO)4 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuP2(HO)4 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.93 Å) and four longer (2.22 Å) Cu–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P1+ atom.
Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1725014
Report Number(s):
mp-1191524
Country of Publication:
United States
Language:
English

Similar Records

Materials Data on ZnP2(HO)4 by Materials Project
Dataset · Sat May 02 00:00:00 EDT 2020 · OSTI ID:1285160
Materials Data on CuP2H8CN2O5 by Materials Project
Dataset · Mon Jul 20 00:00:00 EDT 2020 · OSTI ID:1199937
Materials Data on BeP2(HO)4 by Materials Project
Dataset · Thu Apr 30 00:00:00 EDT 2020 · OSTI ID:1284890

Related Subjects

36 MATERIALS SCIENCE
Cu-H-O-P
CuP2(HO)4
crystal structure