Materials Data on Nb3Ag2TeS6 by Materials Project

Nb3Ag2TeS6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. In the second Nb4+ site, Nb4+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.56 Å. Te2- is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.63 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb4+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Nb4+ and one Te2- atom.

Nb₃Ag₂TeS₆晶体属于正交晶系（orthorhombic）的Amm2空间群，其晶体结构为三维骨架。体系中存在两个不等价的四价铌（Nb⁴+）晶位：在第一个Nb⁴+晶位中，Nb⁴+与六个二价硫（S²-）阴离子成键，形成畸变的共边NbS₆五方锥，其Nb–S键长分为两组，两个较短键长为2.48 Å，四个较长键长为2.49 Å。在第二个Nb⁴+晶位中，Nb⁴+同样与六个S²-阴离子成键，形成畸变的共边NbS₆五方锥，对应的Nb–S键长同样为两个2.48 Å与四个2.49 Å。一价银（Ag⁺）阳离子采用畸变直线型配位模式，与两个等价的S²-阴离子成键，Ag–S键长均为2.56 Å。二价碲（Te²-）阴离子采用畸变直线型配位模式，与两个等价的S²-阴离子成键，Te–S键长均为2.63 Å。体系中还存在两个不等价的S²-晶位：在第一个S²-晶位中，S²-以畸变矩形跷跷板型配位方式与三个Nb⁴+阳离子及一个Ag⁺阳离子成键；在第二个S²-晶位中，S²-以矩形跷跷板型配位方式与三个Nb⁴+阳离子及一个Te²-阴离子成键。