Materials Data on Na3Mn8O16 by Materials Project
Na3Mn8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are two shorter (2.15 Å) and two longer (2.16 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. There are four inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (1.96 Å) and four longer (2.05 Å) Mn–O bond lengths. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of corner and edge-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.62+ atoms to form a mixture of distorted corner and edge-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.62+ atoms.