Materials Data on Zr2FeS4 by Materials Project

Zr2FeS4 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 FeS4 tetrahedra, edges with six ZrS6 octahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.62 Å. In the second Zr3+ site, Zr3+ is bonded to six S2- atoms to form ZrS6 octahedra that share a cornercorner with one FeS4 tetrahedra, edges with six ZrS6 octahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Zr–S bond distances ranging from 2.59–2.69 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six ZrS6 octahedra, corners with two equivalent FeS4 tetrahedra, and edges with three ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Fe–S bond distances ranging from 2.22–2.33 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 Fe2+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Zr3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded to three Zr3+ and two equivalent Fe2+ atoms to form distorted edge-sharing SZr3Fe2 square pyramids.

Zr₂FeS₄源自β-硫化铟（beta indium sulfide），其晶体属于单斜晶系（monoclinic），空间群为Cm，结构为三维框架。该体系中存在两种不等价的Zr³+位点：在第一个Zr³+位点中，Zr³+与6个S²-原子配位形成ZrS₆八面体，该八面体与5个等价的FeS₄四面体共享顶点、与6个ZrS₆八面体共享棱，还与1个FeS₄四面体共享一条棱；Zr-S键长的分布范围为2.54~2.62 Å。在第二个Zr³+位点中，Zr³+同样与6个S²-原子配位形成ZrS₆八面体，该八面体与1个FeS₄四面体共享一个顶点、与6个ZrS₆八面体共享棱，还与2个等价的FeS₄四面体共享棱；该位点的Zr-S键长分布范围为2.59~2.69 Å。Fe²+与4个S²-原子配位形成FeS₄四面体，该四面体与6个ZrS₆八面体共享顶点、与2个等价的FeS₄四面体共享顶点，还与3个ZrS₆八面体共享棱；共顶点的八面体倾斜角范围为18°~55°，Fe-S键长的分布范围为2.22~2.33 Å。该体系中存在4种不等价的S²-位点：在第一个S²-位点中，S²-以畸变T型配位模式与3个Zr³+原子结合；在第二个S²-位点中，S²-以矩形跷跷板状配位模式与3个Zr³+和1个Fe²+原子结合；在第三个S²-位点中，S²-同样以矩形跷跷板状配位模式与3个Zr³+和1个Fe²+原子结合；在第四个S²-位点中，S²-与3个Zr³+和2个等价的Fe²+原子结合，形成畸变的共享棱SZr₃Fe₂四方锥。