Materials Data on Sb2H5C3SCl6O5F3 by Materials Project

CH3CSb2H2SO5Cl6CF3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two fluoroform molecules, two methane molecules, and two CSb2H2SO5Cl6 clusters. In each CSb2H2SO5Cl6 cluster, C+3.33+ is bonded in a trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.48 Å. Sb3+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.25 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one C+3.33+ atom. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one C+3.33+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

CH3CSb2H2SO5Cl6CF3 结晶于单斜晶系（monoclinic）的 P2_1/m 空间群（space group）。其结构为零维，由两个三氟甲烷（fluoroform）分子、两个甲烷分子和两个 CSb2H2SO5Cl6 簇组成。在每个 CSb2H2SO5Cl6 簇中，C³·³³⁺ 以三角非共面几何构型（trigonal non-coplanar geometry）与两个等价的 H¹⁺ 和一个 O²⁻ 原子成键。两个 C–H 键的键长均为 1.10 Å，C–O 键的键长为 1.48 Å。Sb³⁺ 与三个 O²⁻ 和三个 Cl¹⁻ 原子成键，形成共边的 SbCl₃O₃ 八面体（octahedra）。Sb–O 键的键长范围为 1.98–2.25 Å，存在一个较短的 Sb–Cl 键（2.33 Å）和两个较长的 Sb–Cl 键（2.34 Å）。H¹⁺ 以单键几何构型（single-bond geometry）与一个 C³·³³⁺ 原子成键。S²⁻ 以扭曲三角非共面几何构型（distorted trigonal non-coplanar geometry）与三个 O²⁻ 原子成键。存在一个较短的 S–O 键（1.43 Å）和两个较长的 S–O 键（1.50 Å）。存在四个不等价的 O²⁻ 位点（site）。在第一个 O²⁻ 位点中，O²⁻ 以一配位几何构型（1-coordinate geometry）与一个 C³·³³⁺ 和两个等价的 Sb³⁺ 原子成键；在第二个 O²⁻ 位点中，O²⁻ 以类水几何构型（water-like geometry）与两个等价的 Sb³⁺ 原子成键；在第三个 O²⁻ 位点中，O²⁻ 以二配位几何构型（2-coordinate geometry）与一个 Sb³⁺ 和一个 S²⁻ 原子成键；在第四个 O²⁻ 位点中，O²⁻ 以单键几何构型与一个 S²⁻ 原子成键。存在三个不等价的 Cl¹⁻ 位点。在第一个 Cl¹⁻ 位点中，Cl¹⁻ 以单键几何构型与一个 Sb³⁺ 原子成键；在第二个 Cl¹⁻ 位点中，Cl¹⁻ 以单键几何构型与一个 Sb³⁺ 原子成键；在第三个 Cl¹⁻ 位点中，Cl¹⁻ 以单键几何构型与一个 Sb³⁺ 原子成键。