Materials Data on Mn9(PbO5)4 by Materials Project

Pb4Mn9O20 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn+3.56+ site, Mn+3.56+ 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 53–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the third Mn+3.56+ site, Mn+3.56+ 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 50–55°. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+3.56+ site, Mn+3.56+ 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 50–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.93–2.16 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.45 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn+3.56+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+3.56+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.56+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+3.56+ and two Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn+3.56+ and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.56+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms.

Pb₄Mn₉O₂₀结晶于正交晶系Pnma空间群（orthorhombic Pnma space group）。该结构为三维骨架。存在6个非等效的平均氧化态为+3.56的锰离子（Mn+3.56+）位点。在第一个Mn+3.56+位点中，Mn+3.56+与6个O²⁻原子成键，形成兼具共边和共角连接的MnO₆八面体（MnO6 octahedra）。共角八面体的倾斜角为52°，Mn–O键的键长分布范围为1.92~1.99 Å。在第二个Mn+3.56+位点中，Mn+3.56+与6个O²⁻原子成键，形成兼具共边和共角连接的MnO₆八面体。共角八面体的倾斜角范围为53°~55°，Mn–O键的键长分布范围为1.93~2.05 Å。在第三个Mn+3.56+位点中，Mn+3.56+与6个O²⁻原子成键，形成兼具共边和共角连接的MnO₆八面体。共角八面体的倾斜角范围为50°~55°，Mn–O键的键长分布范围为1.90~2.06 Å。在第四个Mn+3.56+位点中，Mn+3.56+与6个O²⁻原子成键，形成兼具共边和共角连接的MnO₆八面体。共角八面体的倾斜角为10°，Mn–O键的键长分布范围为1.93~1.99 Å。在第五个Mn+3.56+位点中，Mn+3.56+与6个O²⁻原子成键，形成兼具共边和共角连接的MnO₆八面体。共角八面体的倾斜角范围为50°~53°，Mn–O键的键长分布范围为1.95~2.16 Å。在第六个Mn+3.56+位点中，Mn+3.56+与6个O²⁻原子成键，形成兼具共边和共角连接的MnO₆八面体。共角八面体的倾斜角为10°，Mn–O键的键长分布范围为1.93~2.16 Å。存在3个非等效的铅(II)离子（Pb2+）位点。在第一个Pb2+位点中，Pb2+以九配位构型（9-coordinate geometry）与9个O²⁻原子成键，Pb–O键的键长分布范围为2.48~3.11 Å。在第二个Pb2+位点中，Pb2+以三配位构型（3-coordinate geometry）与3个O²⁻原子成键，其中包含1条较短的Pb–O键（键长2.32 Å）和2条较长的Pb–O键（键长2.34 Å）。在第三个Pb2+位点中，Pb2+以三配位构型与3个O²⁻原子成键，Pb–O键的键长分布范围为2.30~2.45 Å。存在12个非等效的O²⁻位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何（rectangular see-saw-like geometry）与4个Mn+3.56+原子成键。在第二个O²⁻位点中，O²⁻以二配位构型（2-coordinate geometry）与2个Mn+3.56+和2个Pb2+原子成键。在第三个O²⁻位点中，O²⁻以三配位构型与2个Mn+3.56+和1个Pb2+原子成键。在第四个O²⁻位点中，O²⁻以三配位构型与3个Mn+3.56+原子成键。在第五个O²⁻位点中，O²⁻以二配位构型与2个Mn+3.56+和2个Pb2+原子成键。在第六个O²⁻位点中，O²⁻以四配位构型（4-coordinate geometry）与3个Mn+3.56+和1个Pb2+原子成键。在第七个O²⁻位点中，O²⁻以二配位构型与2个Mn+3.56+和2个Pb2+原子成键。在第八个O²⁻位点中，O²⁻以畸变四面体配位几何（distorted tetrahedral geometry）与3个Mn+3.56+和1个Pb2+原子成键。在第九个O²⁻位点中，O²⁻以畸变三角非共面配位几何（distorted trigonal non-coplanar geometry）与3个Mn+3.56+原子成键。在第十个O²⁻位点中，O²⁻以畸变三角平面配位几何（distorted trigonal planar geometry）与3个Mn+3.56+和1个Pb2+原子成键。在第十一个O²⁻位点中，O²⁻以畸变三角平面配位几何与3个Mn+3.56+原子成键。在第十二个O²⁻位点中，O²⁻以三配位构型与3个Mn+3.56+原子成键。