Materials Data on MnFe2Ag2(PO4)3 by Materials Project

MnFe2Ag2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.20 Å) and four longer (2.28 Å) Mn–O bond lengths. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.92 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.66 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 MnO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Fe+2.50+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Fe+2.50+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe+2.50+, two equivalent Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe+2.50+, one Ag1+, and one P5+ atom.