Materials Data on Mn7BiO12 by Materials Project

BiMn7O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom.

BiMn₇O₁₂晶体隶属于单斜晶系Cm空间群，其晶体结构为三维骨架结构。体系内存在5个不等价的Mn³+配位位点：在第一个Mn³+位点中，Mn³+以矩形跷跷板型配位环境与4个O²-原子成键，Mn-O键长分布范围为1.96~2.00 Å；在第二个Mn³+位点中，Mn³+以正方形平面配位环境与4个O²-原子成键，所有Mn-O键长均为1.96 Å；在第三个Mn³+位点中，Mn³+以矩形跷跷板型配位环境与4个O²-原子成键，其中包含2条键长为1.95 Å的短键与2条键长为1.97 Å的长键；在第四个Mn³+位点中，Mn³+与6个O²-原子配位形成共角MnO₆八面体，共角八面体的倾斜角范围为40°~48°，Mn-O键长分布范围为1.94~2.15 Å；在第五个Mn³+位点中，Mn³+与6个O²-原子配位形成共角MnO₆八面体，共角八面体的倾斜角范围为40°~44°，Mn-O键长分布范围为1.95~2.15 Å。Bi³+以12配位几何与12个O²-原子成键，Bi-O键长分布范围为2.36~3.02 Å。体系内另有8个不等价的O²-配位位点：第一个O²-位点中，O²-以畸变三角平面配位环境与3个Mn³+及1个Bi³+原子成键；第二个O²-位点中，O²-以畸变三角平面配位环境与3个Mn³+及1个Bi³+原子成键；第三个O²-位点中，O²-以畸变四面体配位环境与3个Mn³+及1个Bi³+原子成键；第四个O²-位点中，O²-以畸变三角平面配位环境与3个Mn³+及1个Bi³+原子成键；第五个O²-位点中，O²-以3配位环境与3个Mn³+及1个Bi³+原子成键；第六个O²-位点中，O²-以4配位环境与3个Mn³+及1个Bi³+原子成键；第七个O²-位点中，O²-以4配位环境与3个Mn³+及1个Bi³+原子成键；第八个O²-位点中，O²-以畸变三角平面配位环境与3个Mn³+及1个Bi³+原子成键。