Materials Data on Zr2CoS4 by Materials Project

Zr2CoS4 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent CoS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one CoS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.63 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one CoS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent CoS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.66 Å. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent CoS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Co–S bond distances ranging from 2.17–2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Co2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Co2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Co2+ atoms to form distorted edge-sharing SZr3Co2 square pyramids.

Zr₂CoS₄为β相硫化铟衍生结构，结晶于单斜晶系（monoclinic），空间群（space group）为Cm。该结构为三维结构。存在两个不等价的Zr³+位点。在第一个Zr³+位点中，Zr³+与六个S²-配位形成ZrS₆八面体，该八面体与五个等价的CoS₄四面体共享顶点，与六个ZrS₆八面体共享棱，还与一个CoS₄四面体共享一条棱。Zr–S键的键长分布范围为2.55~2.63 Å。在第二个Zr³+位点中，Zr³+与六个S²-配位形成ZrS₆八面体，该八面体与一个CoS₄四面体共享顶点，与六个ZrS₆八面体共享棱，还与两个等价的CoS₄四面体共享棱。Zr–S键的键长分布范围为2.59~2.66 Å。Co²+与四个S²-配位形成CoS₄四面体，该四面体与六个ZrS₆八面体共享顶点，与两个等价的CoS₄四面体共享顶点，还与三个ZrS₆八面体共享棱。顶点共享的八面体倾斜角范围为21°~56°。Co–S键的键长分布范围为2.17~2.31 Å。存在四个不等价的S²-位点。在第一个S²-位点中，S²-以畸变T形配位几何与三个Zr³+结合。在第二个S²-位点中，S²-以矩形跷跷板型配位几何与三个Zr³+及一个Co²+结合。在第三个S²-位点中，S²-以矩形跷跷板型配位几何与三个Zr³+及一个Co²+结合。在第四个S²-位点中，S²-与三个Zr³+及两个等价的Co²+结合，形成畸变的棱共享SZr₃Co₂四方锥结构。