Materials Data on NaMn3Ag(PO4)3 by Materials Project
NaMn3Ag(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.65 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.22–2.30 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.94 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+2.33+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn+2.33+, two equivalent Ag1+, and one P5+ atom.