DOI: 10.17188/1280926
title: Materials Data on Mn7(PbO5)3 by Materials Project

description: Pb3Mn7O15 is Marcasite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.17 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 1.97–2.07 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (1.98 Å) and two longer (2.04 Å) Mn–O bond lengths. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.50 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.51 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Pb–O bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are two shorter (2.34 Å) and four longer (2.77 Å) Pb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.43+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.43+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn+3.43+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom.