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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuP2(HO)4 by Materials Project

CuP2(HO)4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuP2(HO)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.97 Å. P1+ is bonded in a distorted tetrahedral geometry to two H1+ and two O2- atoms. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. 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 bent 120 degrees geometry to one 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP2(HO)4 by Materials Project

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.

36 MATERIALS SCIENCE↗