Materials Data on MnAgPO4 by Materials Project

Abstract

MnAgPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.43 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–86°. There are a spread of Mn–O bond distances ranging from 2.11–2.22 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–3.02 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 three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two equivalent Ag1+, and one P5+ atom.