Materials Data on Zr3S4 by Materials Project

Zr3S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Zr–S bond distances ranging from 2.53–2.64 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Zr–S bond distances ranging from 2.59–2.75 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.63–2.74 Å. In the fourth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.64–2.71 Å. In the fifth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the sixth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the seventh Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the eighth Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.55 Å) and four longer (2.61 Å) Zr–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the second S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms. In the eighth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the ninth S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

Zr₃S₄结晶于单斜晶系C2/m空间群，其结构为三维框架。体系中存在8个不等价的Zr².₆₇⁺位点。在第一个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成兼具共角与共边连接模式的ZrS₆八面体。共角八面体的倾斜角范围为2°~11°，Zr–S键长分布于2.53~2.64 Å之间。在第二个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成兼具共角与共边连接模式的ZrS₆八面体。共角八面体的倾斜角范围为6°~15°，Zr–S键长分布于2.59~2.75 Å之间。在第三个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成仅共边连接的ZrS₆八面体，Zr–S键长分布于2.63~2.74 Å之间。在第四个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成仅共边连接的ZrS₆八面体，Zr–S键长分布于2.64~2.71 Å之间。在第五个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成兼具共角与共边连接模式的ZrS₆八面体。共角八面体的倾斜角范围为2°~8°，Zr–S键长分布于2.55~2.62 Å之间。在第六个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成兼具共角与共边连接模式的ZrS₆八面体。共角八面体的倾斜角范围为2°~8°，Zr–S键长分布于2.54~2.63 Å之间。在第七个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成兼具共角与共边连接模式的ZrS₆八面体。共角八面体的倾斜角范围为2°~15°，Zr–S键长分布于2.56~2.61 Å之间。在第八个Zr².₆₇⁺位点中，Zr².₆₇⁺与6个S²⁻原子成键，形成兼具共角与共边连接模式的ZrS₆八面体。共角八面体的倾斜角范围为2°~5°，存在2条较短的Zr–S键（键长为2.55 Å）与4条较长的Zr–S键（键长为2.61 Å）。体系中存在10个不等价的S²⁻位点：在第一个S²⁻位点中，S²⁻以矩形跷跷板状配位几何与4个Zr².₆₇⁺原子成键。在第二个S²⁻位点中，S²⁻与5个Zr².₆₇⁺原子成键，形成兼具共角与共边连接模式的SZr₅四方锥。在第三个S²⁻位点中，S²⁻与5个Zr².₆₇⁺原子成键，形成兼具共角与共边连接模式的SZr₅四方锥。在第四个S²⁻位点中，S²⁻以矩形跷跷板状配位几何与4个Zr².₆₇⁺原子成键。在第五个S²⁻位点中，S²⁻与5个Zr².₆₇⁺原子成键，形成兼具共角与共边连接模式的SZr₅四方锥。在第六个S²⁻位点中，S²⁻以矩形跷跷板状配位几何与4个Zr².₆₇⁺原子成键。在第七个S²⁻位点中，S²⁻以矩形跷跷板状配位几何与4个Zr².₆₇⁺原子成键。在第八个S²⁻位点中，S²⁻与5个Zr².₆₇⁺原子成键，形成兼具共角与共边连接模式的SZr₅四方锥。在第九个S²⁻位点中，S²⁻与5个Zr².₆₇⁺原子成键，形成兼具共角与共边连接模式的SZr₅四方锥。在第十个S²⁻位点中，S²⁻以矩形跷跷板状配位几何与4个Zr².₆₇⁺原子成键。