Materials Data on Mg2SbMoO6 by Materials Project

Mg2MoSbO6 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 2.05–2.12 Å. In the second 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 2.01–2.22 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb3+ atoms to form distorted corner-sharing OMg2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Mo5+ atoms to form distorted corner-sharing OMg2Mo2 trigonal pyramids.

Mg₂MoSbO₆ 结晶于单斜晶系P2₁/m空间群，其结构为三维框架结构。体系中存在两种不等价的Mg²⁺位点：在第一类Mg²⁺位点中，Mg²⁺以畸变矩形跷跷板状配位几何与四个O²⁻原子成键，Mg–O键长分布范围为2.05~2.12 Å；在第二类Mg²⁺位点中，Mg²⁺同样以畸变矩形跷跷板状配位几何与四个O²⁻原子成键，Mg–O键长分布范围为2.01~2.22 Å。Mo⁵⁺与六个O²⁻原子配位形成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SbO₆八面体通过共角相连，共角八面体的倾斜角范围为45°~49°，Mo–O键长分布范围为2.14~2.17 Å。Sb³⁺与六个O²⁻原子配位形成SbO₆八面体，该八面体与两个等价的SbO₆八面体以及四个等价的MoO₆八面体通过共角相连，共角八面体的倾斜角范围为45°~48°，Sb–O键长分布范围为1.98~2.14 Å。体系中存在四种不等价的O²⁻位点：在第一类O²⁻位点中，O²⁻以三配位几何分别与一个Mg²⁺、一个Mo⁵⁺和一个Sb³⁺原子成键；在第二类O²⁻位点中，O²⁻同样以三配位几何分别与一个Mg²⁺、一个Mo⁵⁺和一个Sb³⁺原子成键；在第三类O²⁻位点中，O²⁻与两个Mg²⁺和两个等价的Sb³⁺原子成键，形成畸变共角的OMg₂Sb₂三角锥结构；在第四类O²⁻位点中，O²⁻与两个Mg²⁺和两个等价的Mo⁵⁺原子成键，形成畸变共角的OMg₂Mo₂三角锥结构。