Materials Data on CrAgSn(SeS)2 by Materials Project

CrAgSn(SeS)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Cr3+ is bonded to three Se2- and three S2- atoms to form CrSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent CrSe3S3 octahedra, and edges with four equivalent SnSe3S3 octahedra. There are one shorter (2.55 Å) and two longer (2.58 Å) Cr–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Cr–S bond lengths. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are two shorter (2.56 Å) and two longer (2.57 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent CrSe3S3 octahedra and corners with six equivalent SnSe3S3 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are two shorter (2.58 Å) and two longer (2.62 Å) Ag–S bond lengths. Sn4+ is bonded to three Se2- and three S2- atoms to form SnSe3S3 octahedra that share corners with six AgSe4 tetrahedra, edges with two equivalent SnSe3S3 octahedra, and edges with four equivalent CrSe3S3 octahedra. There are two shorter (2.73 Å) and one longer (2.75 Å) Sn–Se bond lengths. There are one shorter (2.61 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Cr3+, one Ag1+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeCr2AgSn trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Ag1+, and one Sn4+ atom.

CrAgSn(SeS)₂ 为尖晶石衍生（Spinel-derived）结构，结晶于正交晶系（orthorhombic）的Imm2空间群。该结构为三维骨架结构。三价铬离子（Cr³+）与三个硒离子（Se²-）和三个硫离子（S²-）成键，形成CrSe₃S₃八面体（octahedra）；该八面体与六个AgSe₄四面体共享顶点，与两个等价的CrSe₃S₃八面体共享棱，同时与四个等价的SnSe₃S₃八面体共享棱。Cr-Se键长存在一个较短值（2.55 Å）与两个较长值（2.58 Å）。Cr-S键长存在一个较短值（2.44 Å）与两个较长值（2.46 Å）。体系中存在两个不等价的一价银离子（Ag¹+）位点。在第一个Ag¹+位点中，Ag¹+与四个Se²-原子成键，形成AgSe₄四面体（tetrahedra）；该四面体与六个等价的CrSe₃S₃八面体及六个等价的SnSe₃S₃八面体共享顶点。共享顶点的八面体倾斜角范围为53°~67°。Ag-Se键长存在两个较短值（2.56 Å）与两个较长值（2.57 Å）。在第二个Ag¹+位点中，Ag¹+与四个S²-原子成键，形成AgS₄四面体；该四面体与六个等价的CrSe₃S₃八面体及六个等价的SnSe₃S₃八面体共享顶点。共享顶点的八面体倾斜角范围为51°~64°。Ag-S键长存在两个较短值（2.58 Å）与两个较长值（2.62 Å）。四价锡离子（Sn⁴+）与三个Se²-和三个S²-原子成键，形成SnSe₃S₃八面体；该八面体与六个AgSe₄四面体共享顶点，与两个等价的SnSe₃S₃八面体共享棱，同时与四个等价的CrSe₃S₃八面体共享棱。Sn-Se键长存在两个较短值（2.73 Å）与一个较长值（2.75 Å）。Sn-S键长存在一个较短值（2.61 Å）与两个较长值（2.62 Å）。体系中存在两个不等价的Se²-位点。在第一个Se²-位点中，Se²-与一个Cr³+、一个Ag¹+及两个等价的Sn⁴+原子成键，配位构型为畸变矩形跷跷板状。在第二个Se²-位点中，Se²-与两个等价的Cr³+、一个Ag¹+及一个Sn⁴+原子成键，形成兼具畸变棱共享与顶点共享特征的SeCr₂AgSn三角锥（trigonal pyramids）。体系中存在两个不等价的S²-位点。在第一个S²-位点中，S²-与一个Cr³+、一个Ag¹+及两个等价的Sn⁴+原子成键，配位构型为矩形跷跷板状。在第二个S²-位点中，S²-与两个等价的Cr³+、一个Ag¹+及一个Sn⁴+原子成键，配位构型为畸变矩形跷跷板状。