DOI: 10.17188/1747066
title: Materials Data on Mn7(PbO5)3 by Materials Project

description: Pb3Mn7O15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight 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 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second 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 52–55°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third 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 51–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.26 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 octahedra tilt angles range from 53–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the sixth 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 53–54°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh 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 54–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the eighth 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 50–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.77 Å. In the second 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 2.27–2.59 Å. 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 2.31–2.61 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.54 Å) Pb–O bond lengths. 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 three Mn+3.43+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ 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+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. 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 distorted trigonal non-coplanar geometry to three Mn+3.43+ atoms. 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+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom.