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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
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.
Ag2FeMn2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, and edges with two equivalent MnO6 octahedra. There are two shorter (2.23 Å) and four longer (2.25 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with six PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.34 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one AgO8 hexagonal bipyramid, and edges with two MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. There are three inequivalent Ag1+ sites. In the first 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 2.40–2.69 Å. In the second Ag1+ site, Ag1+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with three MnO6 octahedra, and edges with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ag–O bond distances ranging from 2.59–2.94 Å. In the third 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 2.41–3.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO8 hexagonal bipyramid, corners with two equivalent FeO6 octahedra, and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–62°. 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 corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–66°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, two equivalent 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. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mn2+, two Ag1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Ag1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom.