Materials Data on K2Mn3P4(HO3)4 by Materials Project

Abstract

K2Mn3P4(HO3)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.89 Å) and six longer (2.90 Å) K–O bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent PHO3 tetrahedra and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PHO3 tetrahedra and a faceface with one MnO6 octahedra. There are three shorter (2.14 Å) and three longer (2.31 Å) Mn–O bond lengths. There are two inequivalent P3+ sites. In the first P3+ site, P3+ is bonded to one H1+ and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. The P–H bond length is 1.42 Å. All P–O bond lengths are 1.55 Å. In the second P3+ site, P3+ is bonded to one H1+ and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Mn2+, and one P3+ atom.