Materials Data on MgWO3 by Materials Project

MgWO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.23 Å. W4+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of W–O bond distances ranging from 1.96–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W4+ atoms.

MgWO₃结晶于三斜晶系（triclinic）P1空间群（space group），其晶体结构为三维框架结构。Mg²+以五角平面配位构型（pentagonal planar geometry）与五个O²-成键，Mg-O键长分布范围为2.18~2.23埃（Å）。W⁴+与六个O²-结合，形成畸变共角WO₆八面体（distorted corner-sharing WO6 octahedra），该类共角八面体的倾斜角为18°，W-O键长分布范围为1.96~2.24埃。体系中存在三类不等价的O²-位点：
第一类O²-位点中，O²-以畸变跷跷板型配位构型（distorted see-saw-like geometry）与两个等价的Mg²+及两个等价的W⁴+成键；
第二类O²-位点中，O²-同样以畸变跷跷板型配位构型与两个等价的Mg²+及两个等价的W⁴+成键；
第三类O²-位点中，O²-以三配位几何构型（3-coordinate geometry）与一个Mg²+及两个等价的W⁴+成键。