Materials Data on Cr19S30 by Materials Project

Cr19S30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Cr+3.16+ sites. In the first Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the second Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.33–2.45 Å. In the third Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–S bond distances ranging from 2.36–2.43 Å. In the fourth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the fifth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–S bond distances ranging from 2.32–2.49 Å. In the sixth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. In the seventh Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–S bond distances ranging from 2.34–2.43 Å. In the eighth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. In the ninth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cr–S bond distances ranging from 2.40–2.44 Å. In the tenth Cr+3.16+ site, Cr+3.16+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cr–S bond distances ranging from 2.39–2.44 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.16+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.16+ atoms.

Cr₁₉S₃₀结晶于三斜晶系P-1空间群，其结构为三维骨架。存在10个不等价的Cr^{3.16+}位点。
在第一个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶、共边与共面连接的CrS₆八面体。共顶八面体的倾斜角介于50°~51°之间，Cr-S键长分布范围为2.31~2.49 Å。
在第二个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶与共边连接的CrS₆八面体，共顶八面体倾斜角为47°，Cr-S键长分布范围为2.33~2.45 Å。
在第三个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶、共边与共面连接的CrS₆八面体，共顶八面体倾斜角为50°，Cr-S键长分布范围为2.36~2.43 Å。
在第四个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶、共边与共面连接的CrS₆八面体，共顶八面体倾斜角介于50°~51°之间，Cr-S键长分布范围为2.32~2.49 Å。
在第五个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶、共边与共面连接的CrS₆八面体，共顶八面体倾斜角为50°，Cr-S键长分布范围为2.32~2.49 Å。
在第六个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶与共边连接的CrS₆八面体，共顶八面体倾斜角为47°，Cr-S键长分布范围为2.38~2.41 Å。
在第七个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶与共边连接的CrS₆八面体，共顶八面体倾斜角为46°，Cr-S键长分布范围为2.34~2.43 Å。
在第八个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶与共边连接的CrS₆八面体，共顶八面体倾斜角为46°，Cr-S键长分布范围为2.35~2.43 Å。
在第九个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶与共面连接的CrS₆八面体，共顶八面体倾斜角介于46°~51°之间，Cr-S键长分布范围为2.40~2.44 Å。
在第十个Cr^{3.16+}位点中，Cr^{3.16+}与6个S²⁻原子成键，形成兼具共顶与共面连接的CrS₆八面体，共顶八面体倾斜角介于46°~50°之间，Cr-S键长分布范围为2.39~2.44 Å。
存在15个不等价的S²⁻位点。
在第一个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第二个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第三个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第四个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第五个S²⁻位点中，S²⁻以畸变T型配位几何与3个Cr^{3.16+}原子成键。
在第六个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第七个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第八个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第九个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第十个S²⁻位点中，S²⁻以畸变T型配位几何与3个Cr^{3.16+}原子成键。
在第十一个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第十二个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第十三个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第十四个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与4个Cr^{3.16+}原子成键。
在第十五个S²⁻位点中，S²⁻以畸变T型配位几何与3个Cr^{3.16+}原子成键。