Materials Data on Mn2SnSe4 by Materials Project

Mn2SnSe4 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 four equivalent MnSe6 octahedra, corners with two equivalent SnSe4 tetrahedra, edges with four MnSe6 octahedra, and edges with two equivalent SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–Se bond distances ranging from 2.64–2.78 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with eight MnSe6 octahedra, corners with four equivalent SnSe4 tetrahedra, edges with two equivalent MnSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mn–Se bond distances ranging from 2.66–2.85 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with six MnSe6 octahedra and edges with three MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are three shorter (2.58 Å) and one longer (2.59 Å) Sn–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 Sn4+ atom. In the second Se2- site, Se2- is bonded to three Mn2+ and one Sn4+ atom to form corner-sharing SeMn3Sn tetrahedra. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one Sn4+ atom.

Mn₂SnSe₄ 具有类尖晶石（spinel-like）结构，结晶于正交晶系Pnma空间群。该结构为三维空间结构。存在两种不等价的Mn²⁺配位位点。在第一种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MnSe₆八面体通过顶角相连，与两个等价的SnSe₄四面体通过顶角相连，同时与四个MnSe₆八面体通过棱边相连，与两个等价的SnSe₄四面体通过棱边相连。八面体间的顶角倾斜角范围为48°~53°。Mn–Se键长分布范围为2.64~2.78 Å。在第二种Mn²⁺位点中，Mn²⁺与六个Se²⁻原子配位，形成MnSe₆八面体；该八面体与八个MnSe₆八面体通过顶角相连，与四个等价的SnSe₄四面体通过顶角相连，与两个等价的MnSe₆八面体通过棱边相连，与一个SnSe₄四面体通过棱边相连。八面体间的顶角倾斜角范围为46°~53°。Mn–Se键长分布范围为2.66~2.85 Å。Sn⁴⁺与四个Se²⁻原子配位，形成SnSe₄四面体；该四面体与六个MnSe₆八面体通过顶角相连，与三个MnSe₆八面体通过棱边相连。八面体间的顶角倾斜角范围为62°~68°。Sn–Se键长包含三个较短的（2.58 Å）和一个较长的（2.59 Å）。存在三种不等价的Se²⁻配位位点。在第一种Se²⁻位点中，Se²⁻以矩形跷跷板型几何构型与三个Mn²⁺和一个Sn⁴⁺原子配位。在第二种Se²⁻位点中，Se²⁻与三个Mn²⁺和一个Sn⁴⁺原子配位，形成顶角相连的SeMn₃Sn四面体。在第三种Se²⁻位点中，Se²⁻以矩形跷跷板型几何构型与三个Mn²⁺和一个Sn⁴⁺原子配位。