Materials Data on Er6Ag(GeS7)2 by Materials Project

Er6Ag(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.71–3.35 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–3.36 Å. Ag2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.61 Å) and three longer (2.69 Å) Ag–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Ag2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ and one Ag2+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Er3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom.

Er₆Ag(GeS₇)₂ 晶体属于三方晶系P3空间群，其结构为三维网状结构，存在两个不等价的铒离子(Er³+)位点。在第一个Er³+位点中，铒离子采取七配位构型，与8个硫离子(S²-)成键，Er–S键的键长分布范围为2.71~3.35 Å。在第二个Er³+位点中，铒离子同样采取七配位构型，与8个硫离子(S²-)成键，其Er–S键键长分布范围为2.72~3.36 Å。二价银离子(Ag²+)采取八面体配位构型，与6个硫离子(S²-)成键，包含3条键长为2.61 Å的较短Ag–S键与3条键长为2.69 Å的较长Ag–S键。存在两个不等价的锗离子(Ge⁴+)位点：在第一个Ge⁴+位点中，锗离子采取四面体配位构型，与4个硫离子(S²-)成键，包含1条键长为2.22 Å的较短Ge–S键与3条键长为2.25 Å的较长Ge–S键；在第二个Ge⁴+位点中，锗离子同样采取四面体配位构型，与4个硫离子(S²-)成键，其Ge–S键包含1条键长为2.22 Å的较短键与3条键长为2.24 Å的较长键。存在六个不等价的硫离子(S²-)位点：在第一个S²-位点中，硫离子采取四配位构型，与4个Er³+和1个Ag²+成键；在第二个S²-位点中，硫离子同样采取四配位构型，与4个Er³+和1个Ag²+成键；在第三个S²-位点中，硫离子采取四面体配位构型，与3个等价的Er³+和1个Ge⁴+成键；在第四个S²-位点中，硫离子采取四面体配位构型，与3个等价的Er³+和1个Ge⁴+成键；在第五个S²-位点中，硫离子采取畸变矩形跷跷板型配位构型，与3个Er³+和1个Ge⁴+成键；在第六个S²-位点中，硫离子采取畸变矩形跷跷板型配位构型，与3个Er³+和1个Ge⁴+成键。