Materials Data on Cr3S4 by Materials Project

Cr3S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ 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 48–53°. There are a spread of Cr–S bond distances ranging from 2.40–2.46 Å. In the second Cr+2.67+ site, Cr+2.67+ 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 48–52°. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the third Cr+2.67+ site, Cr+2.67+ 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 49–53°. There are a spread of Cr–S bond distances ranging from 2.34–2.50 Å. In the fourth Cr+2.67+ site, Cr+2.67+ 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 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.44 Å. In the fifth Cr+2.67+ site, Cr+2.67+ 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 49–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.49 Å. In the sixth Cr+2.67+ site, Cr+2.67+ 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 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.43 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five Cr+2.67+ atoms to form a mixture of distorted corner and edge-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.67+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr+2.67+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.67+ atoms.

Cr₃S₄结晶于单斜晶系（monoclinic）Pm空间群，其晶体结构为三维框架。存在六个不等价的Cr².⁶⁺配位位点。在第一个Cr².⁶⁺位点中，Cr².⁶⁺与六个S²⁻原子配位，形成兼具顶点共享、棱共享与面共享特征的CrS₆八面体（octahedra）。顶点共享八面体的倾斜角范围为48°~53°，Cr–S键长分布在2.40~2.46 Å之间。在第二个Cr².⁶⁺位点中，Cr².⁶⁺与六个S²⁻原子配位，形成兼具顶点共享、棱共享与面共享特征的CrS₆八面体。顶点共享八面体的倾斜角范围为48°~52°，Cr–S键长分布在2.40~2.48 Å之间。在第三个Cr².⁶⁺位点中，Cr².⁶⁺与六个S²⁻原子配位，形成兼具顶点共享、棱共享与面共享特征的CrS₆八面体。顶点共享八面体的倾斜角范围为49°~53°，Cr–S键长分布在2.34~2.50 Å之间。在第四个Cr².⁶⁺位点中，Cr².⁶⁺与六个S²⁻原子配位，形成兼具顶点共享、棱共享与面共享特征的CrS₆八面体。顶点共享八面体的倾斜角范围为48°~51°，Cr–S键长分布在2.35~2.44 Å之间。在第五个Cr².⁶⁺位点中，Cr².⁶⁺与六个S²⁻原子配位，形成兼具顶点共享、棱共享与面共享特征的CrS₆八面体。顶点共享八面体的倾斜角范围为49°~52°，Cr–S键长分布在2.34~2.49 Å之间。在第六个Cr².⁶⁺位点中，Cr².⁶⁺与六个S²⁻原子配位，形成兼具顶点共享、棱共享与面共享特征的CrS₆八面体。顶点共享八面体的倾斜角范围为48°~51°，Cr–S键长分布在2.35~2.43 Å之间。存在八个不等价的S²⁻配位位点。在第一个S²⁻位点中，S²⁻以畸变矩形跷跷板型配位构型与四个Cr².⁶⁺原子相连。在第二个S²⁻位点中，S²⁻以矩形跷跷板型配位构型与四个Cr².⁶⁺原子相连。在第三个S²⁻位点中，S²⁻为五配位构型，与五个Cr².⁶⁺原子相连。在第四个S²⁻位点中，S²⁻与五个Cr².⁶⁺原子配位，形成兼具畸变顶点共享与棱共享特征的SCr₅三角双锥（trigonal bipyramids）。在第五个S²⁻位点中，S²⁻与五个Cr².⁶⁺原子配位，形成兼具畸变顶点共享与棱共享特征的SCr₅三角双锥。在第六个S²⁻位点中，S²⁻与五个Cr².⁶⁺原子配位，形成畸变棱共享型SCr₅三角双锥。在第七个S²⁻位点中，S²⁻以畸变矩形跷跷板型配位构型与四个Cr².⁶⁺原子相连。在第八个S²⁻位点中，S²⁻以矩形跷跷板型配位构型与四个Cr².⁶⁺原子相连。