Materials Data on MnPH5CO4 by Materials Project

Abstract

MnCPH5O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two MnCPH5O4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with three equivalent PCO3 tetrahedra, and an edgeedge with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.36 Å. C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. 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 O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.