Materials Data on NiPH4ClO3 by Materials Project
NiPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NiPH4O3Cl sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to four O2- and two equivalent Cl1- atoms to form NiCl2O4 octahedra that share corners with two equivalent NiCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one NiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) Ni–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent NiCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.32 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Ni2+ and one H atom.