Materials Data on Mg2TaMoO6 by Materials Project

Mg2TaMoO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are three shorter (2.07 Å) and one longer (2.10 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ta–O bond distances ranging from 1.96–2.09 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Mo3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ta5+, and one Mo3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Ta5+ atoms to form distorted OMg2Ta2 trigonal pyramids that share corners with two equivalent OMg2Mo2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Mo3+ atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra and corners with two equivalent OMg2Ta2 trigonal pyramids.

Mg₂TaMoO₆以单斜晶系P2₁/m空间群结晶。该晶体为三维结构，存在两个不等价的Mg²+配位位点。在第一个Mg²+位点中，Mg²+以畸变矩形跷跷板状配位几何与四个O²-离子成键，Mg-O键长分布范围为2.01~2.26 Å。在第二个Mg²+位点中，Mg²+以矩形跷跷板状配位几何与四个O²-离子成键，其中包含三条较短的Mg-O键（键长2.07 Å）与一条较长的Mg-O键（键长2.10 Å）。Ta⁵+与六个O²-离子配位形成TaO₆八面体，该八面体与两个等价的TaO₆八面体以及四个等价的MoO₆八面体通过顶角相连，顶角共享八面体的倾斜角范围为43°~47°，Ta-O键长分布范围为1.96~2.09 Å。Mo³+与六个O²-离子配位形成MoO₆八面体，该八面体与两个等价的MoO₆八面体以及四个等价的TaO₆八面体通过顶角相连，顶角共享八面体的倾斜角范围为43°~50°，Mo-O键长分布范围为2.14~2.17 Å。该晶体存在四个不等价的O²-配位位点：在第一个O²-位点中，O²-以三配位几何分别与一个Mg²+、一个Ta⁵+以及一个Mo³+原子成键；在第二个O²-位点中，O²-以三配位几何分别与一个Mg²+、一个Ta⁵+以及一个Mo³+原子成键；在第三个O²-位点中，O²-与两个Mg²+以及两个等价的Ta⁵+原子配位，形成畸变OMg₂Ta₂三角锥结构，该三角锥与两个等价的OMg₂Mo₂四面体以及两个等价的OMg₂Ta₂三角锥通过顶角相连；在第四个O²-位点中，O²-与两个Mg²+以及两个等价的Mo³+原子配位，形成畸变OMg₂Mo₂四面体结构，该四面体与两个等价的OMg₂Mo₂四面体以及两个等价的OMg₂Ta₂三角锥通过顶角相连。