Materials Data on CaYbInS4 by Materials Project

CaYbInS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent YbS6 octahedra, corners with four equivalent InS4 tetrahedra, edges with two equivalent YbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ca–S bond distances ranging from 2.81–2.90 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (2.80 Å) and two longer (2.82 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–S bond distances ranging from 2.44–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SCaYb2In trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.

CaYbInS₄为尖晶石衍生结构，结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维骨架结构。Ca²+与6个S²-配位形成CaS₆八面体，该八面体与4个等价的CaS₆八面体、4个等价的YbS₆八面体、4个等价的InS₄四面体共享顶点，与2个等价的YbS₆八面体共享棱，还与1个InS₄四面体共享一条棱。顶点共享八面体的倾斜角范围为47°~55°。Ca–S键的键长分布于2.81~2.90 Å之间。Yb³+与6个S²-配位形成YbS₆八面体，该八面体与4个等价的CaS₆八面体共享顶点，与2个等价的InS₄四面体共享顶点，同时与2个等价的CaS₆八面体、2个等价的YbS₆八面体以及2个等价的InS₄四面体共享棱。其顶点共享八面体的倾斜角范围为49°~55°。Yb–S键存在4组较短键长（2.80 Å）与2组较长键长（2.82 Å）。In³+与4个S²-配位形成InS₄四面体，该四面体与2个等价的YbS₆八面体共享顶点，与4个等价的CaS₆八面体共享顶点，与1个CaS₆八面体共享一条棱，还与2个等价的YbS₆八面体共享棱。其顶点共享八面体的倾斜角范围为58°~65°。In–S键的键长分布于2.44~2.51 Å之间。体系中存在3个不等价的S²-配位位点：在第一个S²-位点中，S²-与1个Ca²+、2个等价的Yb³+以及1个In³+配位，形成畸变的顶点共享型SCaYb₂In三角锥配位结构；在第二个S²-位点中，S²-以矩形跷跷板状配位环境与1个Ca²+、2个等价的Yb³+以及1个In³+结合；在第三个S²-位点中，S²-以矩形跷跷板状配位环境与2个等价的Ca²+、1个Yb³+以及1个In³+结合。