Materials Data on Er2ZnS4 by Materials Project

Er2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with eight ErS6 octahedra, corners with four equivalent ZnS4 tetrahedra, edges with two equivalent ErS6 octahedra, and an edgeedge with one ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent ZnS4 tetrahedra, edges with four ErS6 octahedra, and edges with two equivalent ZnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Zn–S bond distances ranging from 2.30–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one Zn2+ atom to form distorted corner-sharing SEr3Zn trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Er3+ and one Zn2+ atom.

Er₂ZnS₄ 具有类尖晶石结构，结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维空间网状结构。体系内存在两种不等价的Er³+位点。在第一种Er³+位点中，Er³+与六个S²-原子配位，形成ErS₆八面体（octahedra）；该八面体与八个ErS₆八面体共享顶角、与四个等价的ZnS₄四面体（tetrahedra）共享顶角、与两个等价的ErS₆八面体共享边，且与一个ZnS₄四面体共享一条边。共顶角八面体的倾斜角范围为47°~56°。Er-S键长分布在2.70~2.77 Å之间。在第二种Er³+位点中，Er³+与六个S²-原子配位，形成ErS₆八面体；该八面体与四个等价的ErS₆八面体共享顶角、与两个等价的ZnS₄四面体共享顶角、与四个ErS₆八面体共享边，且与两个等价的ZnS₄四面体共享边。共顶角八面体的倾斜角范围为51°~56°。Er-S键长分布在2.70~2.74 Å之间。Zn²+与四个S²-原子配位，形成ZnS₄四面体；该四面体与六个ErS₆八面体共享顶角、与三个ErS₆八面体共享边。共顶角八面体的倾斜角范围为59°~62°。Zn-S键长分布在2.30~2.40 Å之间。体系内存在三种不等价的S²-位点。在第一种S²-位点中，S²-与三个Er³+和一个Zn²+原子配位，形成畸变的共顶角SEr₃Zn三角锥（trigonal pyramids）。在第二种S²-位点中，S²-以矩形跷跷板状配位几何与三个Er³+和一个Zn²+原子结合。在第三种S²-位点中，S²-以矩形跷跷板状配位几何与三个Er³+和一个Zn²+原子结合。