Materials Data on Na2MnPHO3F4 by Materials Project

Abstract

Na2MnPHO3F4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent O2- and four F1- atoms to form distorted NaO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra, corners with four equivalent PO3F tetrahedra, and edges with two equivalent NaO2F4 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Na–O bond lengths are 2.72 Å. There are two shorter (2.24 Å) and two longer (2.53 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.89 Å. Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra, corners with two equivalent MnO2F4 octahedra, and corners with two equivalent PO3F tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. Both Mn–O bond lengths are 2.16 Å. There are two shorter (2.10 Å) and two longer (2.23 Å) Mn–F bond lengths. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent MnO2F4 octahedra and corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There is two shorter (1.50 Å) and one longer (1.57 Å) P–O bond length. The P–F bond length is 1.64 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Na1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to one Na1+, two equivalent Mn2+, and one H1+ atom to form distorted corner-sharing FNaMn2H tetrahedra. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom.