Materials Data on NaMn3P3O13 by Materials Project
NaMn3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.68 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.99–2.12 Å. There are three 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 MnO6 octahedra and corners with three equivalent MnO5 square pyramids. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.33+, and one P5+ atom.