Materials Data on Cr2S3 by Materials Project

Cr2S3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are three shorter (2.37 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.38 Å) and three longer (2.42 Å) Cr–S bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Cr–S bond lengths are 2.40 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–S bond lengths are 2.38 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.38 Å) and three longer (2.39 Å) Cr–S bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Cr–S bond lengths are 2.38 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.

三硫化二铬（Cr₂S₃）结晶于三方晶系P3空间群，其结构为三维结构。体系中存在8个不等价的三价铬离子（Cr³⁺）位点。在第一个Cr³⁺位点中，Cr³⁺与6个二价硫离子（S²⁻）配位，形成兼具共顶点和共面共享的CrS₆八面体。共顶点八面体的倾斜角范围为46°~50°，Cr–S键长分为两组：3条较短键长为2.37 Å，3条较长键长为2.43 Å。在第二个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点、共边与共面共享的CrS₆八面体。共顶点八面体的倾斜角为50°，Cr–S键长分为两组：3条较短键长为2.38 Å，3条较长键长为2.41 Å。在第三个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点和共边共享的CrS₆八面体。共顶点八面体的倾斜角为46°，Cr–S键长分为两组：3条较短键长为2.38 Å，3条较长键长为2.42 Å。在第四个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点和共面共享的CrS₆八面体。共顶点八面体的倾斜角范围为46°~50°，所有Cr–S键长均为2.40 Å。在第五个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点、共边与共面共享的CrS₆八面体。共顶点八面体的倾斜角为50°，所有Cr–S键长均为2.38 Å。在第六个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点、共边与共面共享的CrS₆八面体。共顶点八面体的倾斜角为49°，Cr–S键长分为两组：3条较短键长为2.38 Å，3条较长键长为2.39 Å。在第七个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点和共边共享的CrS₆八面体。共顶点八面体的倾斜角范围为47°~48°，所有Cr–S键长均为2.38 Å。在第八个Cr³⁺位点中，Cr³⁺与6个S²⁻配位，形成兼具共顶点、共边与共面共享的CrS₆八面体。共顶点八面体的倾斜角为48°，所有Cr–S键长均为2.41 Å。体系中存在4个不等价的S²⁻位点。在第一个S²⁻位点中，S²⁻以矩形跷板式配位几何与4个Cr³⁺相连。在第二个S²⁻位点中，S²⁻以矩形跷板式配位几何与4个Cr³⁺相连。在第三个S²⁻位点中，S²⁻以矩形跷板式配位几何与4个Cr³⁺相连。在第四个S²⁻位点中，S²⁻以矩形跷板式配位几何与4个Cr³⁺相连。

搜集汇总

背景与挑战

背景概述

该数据集提供了由Materials Project生成的Cr2S3材料晶体结构数据，其晶体结构为三方晶系P3空间群，具有三维特征。具体包括八个不等价的Cr3+位点，这些位点通过角共享、边共享或面共享方式与六个S2-原子形成CrS6八面体，键长在2.37-2.43 Å范围内，键角范围为46-50°；同时存在四个不等价的S2-位点，每个位点以矩形跷跷板状几何构型与四个Cr3+原子键合。