Materials Data on Mn2GeSe4 by Materials Project

Mn2GeSe4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent GeSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–Se bond distances ranging from 2.63–2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four equivalent MnSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Se bond distances ranging from 2.60–2.70 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are two shorter (2.45 Å) and two longer (2.46 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded to three Mn2+ and one Ge4+ atom to form distorted corner-sharing SeMn3Ge tetrahedra.

Mn₂GeSe₄ 具有类尖晶石（Spinel-like）结构，结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维结构。存在两个非等价的二价锰（Mn²+）位点。在第一个Mn²+位点中，Mn²+与六个二价硒（Se²-）原子配位，形成MnSe₆八面体（MnSe6 octahedra），该八面体与八个MnSe₆八面体共享顶点、与四个等价的GeSe₄四面体（GeSe4 tetrahedra）共享顶点、与两个等价的MnSe₆八面体共享棱，还与一个GeSe₄四面体共享棱。该顶点共享八面体的倾斜角范围为46°~53°。Mn–Se键长的分布区间为2.63~2.75 Å。在第二个Mn²+位点中，Mn²+与六个Se²-原子配位，形成MnSe₆八面体，该八面体与四个等价的MnSe₆八面体共享顶点、与两个等价的GeSe₄四面体共享顶点、与四个MnSe₆八面体共享棱，还与两个等价的GeSe₄四面体共享棱。该顶点共享八面体的倾斜角范围为48°~53°。Mn–Se键长的分布区间为2.60~2.70 Å。四价锗（Ge⁴+）与四个Se²-原子配位，形成GeSe₄四面体，该四面体与六个MnSe₆八面体共享顶点、与三个MnSe₆八面体共享棱。该顶点共享八面体的倾斜角范围为60°~66°。Ge–Se键长存在两组数值：两个较短键长为2.45 Å，两个较长键长为2.46 Å。存在三个非等价的Se²-位点。在第一个Se²-位点中，Se²-以矩形跷跷板状配位构型与三个Mn²+和一个Ge⁴+原子配位。在第二个Se²-位点中，Se²-以矩形跷跷板状配位构型与三个Mn²+和一个Ge⁴+原子配位。在第三个Se²-位点中，Se²-与三个Mn²+和一个Ge⁴+原子配位，形成畸变的顶点共享型SeMn₃Ge四面体（distorted corner-sharing SeMn3Ge tetrahedra）。