Materials Data on KIn7S8 by Materials Project

KIn7S8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.49 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.49 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.49 Å. There are twenty-one inequivalent In+2.14+ sites. In the first In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.64 Å) In–S bond lengths. In the second In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.64 Å) In–S bond lengths. In the third In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.64 Å) In–S bond lengths. In the fourth In+2.14+ site, In+2.14+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.50 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the sixth In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the seventh In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.69 Å. In the eighth In+2.14+ site, In+2.14+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.65–2.69 Å. In the ninth In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.26 Å. In the tenth In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.54–3.26 Å. In the eleventh In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.54 Å) and two longer (2.60 Å) In–S bond lengths. In the twelfth In+2.14+ site, In+2.14+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.26 Å. In the thirteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.62 Å) In–S bond lengths. In the fourteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.57 Å) and one longer (2.62 Å) In–S bond lengths. In the fifteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) In–S bond lengths. In the sixteenth In+2.14+ site, In+2.14+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.62 Å) In–S bond lengths. In the seventeenth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.12 Å. In the eighteenth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.56–3.10 Å. In the nineteenth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.11 Å. In the twentieth In+2.14+ site, In+2.14+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.12 Å. In the twenty-first In+2.14+ site, In+2.14+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (3.17 Å) and two longer (3.21 Å) In–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.14+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three In+2.14+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms. In the ninth S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form distorted edge-sharing SK2In3 trigonal bipyramids. In the tenth S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the eleventh S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to five In+2.14+ atoms to form distorted edge-sharing SIn5 trigonal bipyramids. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.14+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.14+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.14+ atoms. In the sixteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.14+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three In+2.14+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In+2.14+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three In+2.14+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three In+2.14+ atoms. In the twenty-first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In+2.14+ atoms. In the twenty-second S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the twenty-third S2- site, S2- is bonded to two equivalent K1+ and three In+2.14+ atoms to form a mixture of distorted corner and edge-sharing SK2In3 trigonal bipyramids. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.14+ atoms.KIn₇S₈属于单斜晶系Pm空间群，其晶体结构为三维网状结构。存在3个不等价的一价钾离子（K⁺）位点：在第一个K⁺位点中，K⁺以七配位构型与7个硫离子（S²⁻）成键，K-S键长分布在3.20~3.49 埃（Å）之间；第二个和第三个K⁺位点的配位环境与第一个完全一致。 存在21个不等价的铟离子（In^(2.14+)）位点： 1. 前四个In^(2.14+)位点均为三角非共面配位构型，与3个S²⁻成键。其中第一、四个位点的In-S键长为2个较短的2.50 Å和1个较长的2.64 Å；第二、三个位点的In-S键长为2个较短的2.51 Å和1个较长的2.64 Å。 2. 第五至第八个In^(2.14+)位点均与6个S²⁻成键，形成共边InS₆八面体结构。第五、六个位点的In-S键长分布在2.63~2.69 Å之间；第七个位点的In-S键长分布在2.64~2.69 Å之间；第八个位点的In-S键长分布在2.65~2.69 Å之间。 3. 第九、十、十二个In^(2.14+)位点为五配位构型，分别与5个S²⁻成键：第九、十二个位点的In-S键长分布在2.55~3.26 Å之间；第十个位点的In-S键长分布在2.54~3.26 Å之间；第十一个In^(2.14+)位点以五配位构型与3个S²⁻成键，In-S键长为1个较短的2.54 Å和2个较长的2.60 Å。 4. 第十三至第十六个In^(2.14+)位点为畸变三角非共面配位构型，与3个S²⁻成键：第十三、十六个位点的In-S键长为2个较短的2.58 Å和1个较长的2.62 Å；第十四个位点的较短键长为2.57 Å，较长键长为2.62 Å；第十五个位点的较短键长为2.58 Å，较长键长为2.61 Å。 5. 第十七至第二十个In^(2.14+)位点为畸变跷跷板型配位构型，与4个S²⁻成键：第十七、二十个位点的In-S键长分布在2.55~3.12 Å之间；第十八个位点的键长范围为2.56~3.10 Å；第十九个位点的键长范围为2.55~3.11 Å。 6. 第二十一个In^(2.14+)位点为四配位构型，与4个S²⁻成键，In-S键长为2个较短的3.17 Å和2个较长的3.21 Å。 存在24个不等价的硫离子（S²⁻）位点： 1. 第一、二、三、二十一个S²⁻位点均为五配位构型，与2个等价K⁺和3个In^(2.14+)成键。 2. 第九、十、十一、二十二、二十三个S²⁻位点均与2个等价K⁺和3个In^(2.14+)成键，形成SK₂In₃三角双锥结构：其中第九个位点为畸变共边结构；第十、十一、二十二、二十三个位点为畸变顶角和共边混合结构。 3. 第四、十八个S²⁻位点为三角非共面配位构型，仅与3个In^(2.14+)成键。 4. 第五、七、八、二十四个S²⁻位点均为五配位构型，分别与5个In^(2.14+)成键；第六个S²⁻位点为五配位构型，与3个In^(2.14+)成键。 5. 第十二个S²⁻位点为五配位构型，与5个In^(2.14+)成键，形成畸变共边SIn₅三角双锥结构。 6. 第十三至第十六个S²⁻位点为矩形跷跷板型或畸变矩形跷跷板型配位构型，与4个In^(2.14+)成键。 7. 第十七、十九、二十个S²⁻位点为四配位构型，分别与1个K⁺和3个In^(2.14+)成键。