DOI: 10.17188/1285712
title: Materials Data on Mn7(PbO5)3 by Materials Project

description: Pb3Mn7O15 is Marcasite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are nine 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 corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. 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 edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Mn–O bond distances ranging from 1.99–2.27 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 2.01–2.25 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–O bond distances ranging from 1.98–2.12 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the ninth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.82 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Pb–O bond lengths. In the third 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 2.31–2.58 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ 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 distorted T-shaped geometry to three Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ 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 three Mn+3.43+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom.