Materials Data on ScU8S17 by Materials Project

U8ScS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.88+ sites. In the first U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.72–2.82 Å. In the second U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.76–2.90 Å. In the third U+3.88+ site, U+3.88+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.67–3.00 Å. Sc3+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.45 Å) and four longer (2.52 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to six U+3.88+ atoms to form a mixture of corner and face-sharing SU6 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.88+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the fifth S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and an edgeedge with one SScU3 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U+3.88+ atoms. In the seventh S2- site, S2- is bonded to three U+3.88+ and one Sc3+ atom to form distorted SScU3 trigonal pyramids that share corners with two equivalent SScU3 tetrahedra, a cornercorner with one SScU3 trigonal pyramid, edges with two equivalent SScU3 tetrahedra, and a faceface with one SU6 octahedra.

U8ScS17 以单斜晶系C2/m空间群（monoclinic C2/m space group）结晶。该结构为三维骨架结构，包含三个非等价的U³.88+位点。在第一个U³.88+位点中，U³.88+采取八配位几何构型（8-coordinate geometry），与8个S²-原子成键，U-S键的键长分布范围为2.72~2.82 Å。在第二个U³.88+位点中，U³.88+同样采取八配位几何构型（8-coordinate geometry），与8个S²-原子成键，U-S键长分布范围为2.76~2.90 Å。在第三个U³.88+位点中，U³.88+亦采取八配位几何构型（8-coordinate geometry），与8个S²-原子成键，U-S键长分布范围为2.67~3.00 Å。Sc³+采取八面体几何构型（octahedral geometry），与6个S²-原子成键，其中包含2条键长为2.45 Å的较短Sc-S键与4条键长为2.52 Å的较长Sc-S键。该体系存在七个非等价的S²-位点：在第一个S²-位点中，S²-与6个U³.88+原子成键，形成兼具角共享与面共享特征的SU₆八面体配位结构；在第二个S²-位点中，S²-以畸变矩形跷跷板型几何构型（distorted rectangular see-saw-like geometry）与4个U³.88+原子成键；在第三个S²-位点中，S²-以畸变矩形跷跷板型几何构型（distorted rectangular see-saw-like geometry）与4个U³.88+原子成键；在第四个S²-位点中，S²-以矩形跷跷板型几何构型与4个U³.88+原子成键；在第五个S²-位点中，S²-与3个U³.88+及1个Sc³+原子成键，形成畸变SScU₃四面体配位结构，该四面体与1个SU₆八面体共享角、与5个等价的SScU₃四面体共享顶点、与1个SScU₃三角锥共享角、与2个等价的SScU₃四面体共享边，同时与1个SScU₃三角锥共享边；此处共角八面体倾斜角为53°。在第六个S²-位点中，S²-以矩形跷跷板型几何构型与4个U³.88+原子成键；在第七个S²-位点中，S²-与3个U³.88+及1个Sc³+原子成键，形成畸变SScU₃三角锥配位结构，该三角锥与2个等价的SScU₃四面体共享顶点、与1个SScU₃三角锥共享角、与2个等价的SScU₃四面体共享边，同时与1个SU₆八面体共享面。