Materials Data on Dy12Ge5S28 by Materials Project

Dy12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.96 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–2.96 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.70–2.96 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–2.97 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.71–2.99 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–2.98 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.68–3.08 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.16 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.16 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.08 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–3.15 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.07 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.18–2.26 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.24 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.41–2.49 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom.

Dy₁₂Ge₅S₂₈结晶于三斜晶系P1空间群，其晶体结构为三维结构。该体系存在12个不等价的Dy³+位点：在第1个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.77~2.96 Å；在第2个Dy³+位点中，Dy³+以7配位几何构型与7个S²-原子成键，Dy-S键的键长分布范围为2.70~2.96 Å；在第3个Dy³+位点中，Dy³+以7配位几何构型与7个S²-原子成键，Dy-S键的键长分布范围为2.70~2.96 Å；在第4个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.74~2.97 Å；在第5个Dy³+位点中，Dy³+以7配位几何构型与7个S²-原子成键，Dy-S键的键长分布范围为2.71~2.99 Å；在第6个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.78~2.98 Å；在第7个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.68~3.08 Å；在第8个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.78~3.16 Å；在第9个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.78~3.16 Å；在第10个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.69~3.08 Å；在第11个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.79~3.15 Å；在第12个Dy³+位点中，Dy³+以8配位几何构型与8个S²-原子成键，Dy-S键的键长分布范围为2.69~3.07 Å。该体系存在5个不等价的Ge⁴+位点：在第1个Ge⁴+位点中，Ge⁴+以四面体几何构型与4个S²-原子成键，Ge-S键的键长分布范围为2.18~2.26 Å；在第2个Ge⁴+位点中，Ge⁴+以四面体几何构型与4个S²-原子成键，Ge-S键的键长分布范围为2.19~2.24 Å；在第3个Ge⁴+位点中，Ge⁴+以四面体几何构型与4个S²-原子成键，Ge-S键的键长分布范围为2.19~2.25 Å；在第4个Ge⁴+位点中，Ge⁴+以四面体几何构型与4个S²-原子成键，Ge-S键的键长分布范围为2.20~2.24 Å；在第5个Ge⁴+位点中，Ge⁴+以八面体几何构型与6个S²-原子成键，Ge-S键的键长分布范围为2.41~2.49 Å。该体系存在28个不等价的S²-位点：在第1个S²-位点中，S²-以畸变四面体几何构型与3个Dy³+和1个Ge⁴+原子成键；在第2个S²-位点中，S²-以畸变四面体几何构型与3个Dy³+和1个Ge⁴+原子成键；在第3个S²-位点中，S²-以畸变四面体几何构型与3个Dy³+和1个Ge⁴+原子成键；在第4个S²-位点中，S²-以畸变四面体几何构型与3个Dy³+和1个Ge⁴+原子成键；在第5个S²-位点中，S²-以4配位几何构型与3个Dy³+和1个Ge⁴+原子成键；在第6个S²-位点中，S²-以4配位几何构型与4个Dy³+原子成键；在第7个S²-位点中，S²-以4配位几何构型与4个Dy³+原子成键；在第8个S²-位点中，S²-以4配位几何构型与3个Dy³+和1个Ge⁴+原子成键；在第9个S²-位点中，S²-以4配位几何构型与4个Dy³+原子成键；在第10个S²-位点中，S²-以4配位几何构型与3个Dy³+和1个Ge⁴+原子成键；在第11个S²-位点中，S²-以4配位几何构型与4个Dy³+原子成键；在第12个S²-位点中，S²-以5配位几何构型与4个Dy³+和1个Ge⁴+原子成键；在第13个S²-位点中，S²-以5配位几何构型与4个Dy³+和1个Ge⁴+原子成键；在第14个S²-位点中，S²-以4配位几何构型与4个Dy³+原子成键；在第15个S²-位点中，S²-以5配位几何构型与4个Dy³+和1个Ge⁴+原子成键；在第16个S²-位点中，S²-以4配位几何构型与4个Dy³+原子成键；在第17个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第18个S²-位点中，S²-以4配位几何构型与3个Dy³+和1个Ge⁴+原子成键；在第19个S²-位点中，S²-以4配位几何构型与3个Dy³+和1个Ge⁴+原子成键；在第20个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第21个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第22个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第23个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第24个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第25个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第26个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第27个S²-位点中，S²-以畸变矩形跷跷板型几何构型与3个Dy³+和1个Ge⁴+原子成键；在第28个S²-位点中，S²-以4配位几何构型与3个Dy³+和1个Ge⁴+原子成键。