Materials Data on MnP2H6O5 by Materials Project
MnP2H6O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five PH2O2 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P1+ site, P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are six 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one P1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P1+ atom.