Materials Data on NaCaMn2P3(HO6)2 by Materials Project

Abstract

NaCaMn2P3(HO6)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.44 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.25 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom.