Materials Data on La2MgS4 by Materials Project

MgLa2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six LaS6 octahedra and edges with three LaS6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mg–S bond distances ranging from 2.42–2.49 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with four equivalent LaS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four LaS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are four shorter (2.87 Å) and two longer (2.92 Å) La–S bond lengths. In the second La3+ site, La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with eight LaS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent LaS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of La–S bond distances ranging from 2.86–2.97 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three La3+ atoms to form distorted corner-sharing SLa3Mg tetrahedra.

MgLa₂S₄ 具有类尖晶石结构（Spinel-like structure），结晶于正交晶系（orthorhombic）Pnma空间群（space group）。该结构为三维骨架结构。Mg²+与四个S²-配位形成MgS₄四面体（MgS4 tetrahedra），该四面体与六个LaS₆八面体（LaS6 octahedra）共角，并与三个LaS₆八面体共边。共角八面体的倾斜角分布于60°~62°之间。Mg–S键长的分布范围为2.42~2.49 Å。

存在两个不等价的La³+位点（inequivalent sites）：在第一个La³+位点中，La³+与六个S²-配位形成LaS₆八面体，该八面体与四个等价的LaS₆八面体共角、与两个等价的MgS₄四面体共角，同时与四个LaS₆八面体共边，并与两个等价的MgS₄四面体共边。该类共角八面体的倾斜角分布于53°~58°之间。该位点的La–S键包含四个较短键长（2.87 Å）与两个较长键长（2.92 Å）。

在第二个La³+位点中，La³+与六个S²-配位形成LaS₆八面体，该八面体与八个LaS₆八面体共角、与四个等价的MgS₄四面体共角，同时与两个等价的LaS₆八面体共边，并与一个MgS₄四面体共边。该类共角八面体的倾斜角分布于48°~58°之间。该位点的La–S键长分布范围为2.86~2.97 Å。

存在三个不等价的S²-位点：在第一个S²-位点中，S²-以矩形跷跷板型配位几何构型与一个Mg²+和三个La³+相连。在第二个S²-位点中，S²-同样以矩形跷跷板型配位几何构型与一个Mg²+和三个La³+相连。在第三个S²-位点中，S²-与一个Mg²+和三个La³+配位，形成畸变的共角SLa₃Mg四面体（distorted corner-sharing SLa3Mg tetrahedra）。