Materials Data on Sb4S5Cl2 by Materials Project

Sb4S5Cl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Sb4S5Cl2 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.54 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to two equivalent S2- and two Cl1- atoms. Both Sb–S bond lengths are 2.49 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to three S2- and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.47–2.64 Å. The Sb–Cl bond length is 2.92 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. There are two 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 3-coordinate geometry to three Sb3+ atoms.

Sb₄S₅Cl₂ 结晶于正交晶系Pnma空间群。该结构为一维结构，包含两条沿(1, 0, 0)方向延伸的Sb₄S₅Cl₂链状单元。体系中存在3个不等价的三价锑（Sb³⁺）配位位点：在第一个Sb³⁺位点中，Sb³⁺采取畸变T型配位模式，与3个二价硫（S²⁻）离子成键，其Sb–S键长分为两组，2个较短键长为2.51 Å，1个较长键长为2.54 Å。在第二个Sb³⁺位点中，Sb³⁺采取畸变跷跷板型配位模式，与2个等价的S²⁻离子以及2个一价氯（Cl¹⁻）离子成键；其中Sb–S键长均为2.49 Å，Sb–Cl键长分为两组，1个较短键长为2.55 Å，1个较长键长为2.81 Å。在第三个Sb³⁺位点中，Sb³⁺采取畸变跷跷板型配位模式，与3个S²⁻离子以及1个Cl¹⁻离子成键；Sb–S键长分布范围为2.47~2.64 Å，Sb–Cl键长为2.92 Å。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⁻采取畸变类水分子配位模式，与2个Sb³⁺离子成键；在第二个S²⁻位点中，S²⁻采取类水分子配位模式，与2个Sb³⁺离子成键；在第三个S²⁻位点中，S²⁻采取畸变三角非共面配位模式，与3个Sb³⁺离子成键。体系中存在2个不等价的Cl¹⁻配位位点：在第一个Cl¹⁻位点中，Cl¹⁻采取单键配位模式，仅与1个Sb³⁺离子成键；在第二个Cl¹⁻位点中，Cl¹⁻采取三配位模式，与3个Sb³⁺离子成键。