Materials Data on K2Re3CS5N by Materials Project

K2Re3CNS5 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to two equivalent N3- and three S2- atoms to form distorted KS3N2 trigonal bipyramids that share corners with six equivalent ReS5 square pyramids and corners with two equivalent KS3N2 trigonal bipyramids. Both K–N bond lengths are 2.98 Å. There are one shorter (3.14 Å) and two longer (3.30 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent N3- and three S2- atoms. There are one shorter (2.91 Å) and one longer (3.03 Å) K–N bond lengths. There are one shorter (3.01 Å) and two longer (3.45 Å) K–S bond lengths. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Re–S bond distances ranging from 2.39–2.44 Å. In the second Re3+ site, Re3+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one ReS5 square pyramid, corners with three equivalent KS3N2 trigonal bipyramids, and edges with two equivalent ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.47 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three Re3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Re3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Re3+ atoms.K2Re3CNS5晶体属于正交晶系（orthorhombic）Pmna空间群（space group），其结构为三维骨架结构。存在两个不等价的钾离子（K1+）位点。在第一个钾离子位点中，K⁺与两个等价的N³⁻离子和三个S²⁻离子配位，形成畸变的KS3N2三角双锥（trigonal bipyramid）结构；该结构通过配位顶角与六个等价的ReS5四方锥（square pyramid）以及两个等价的KS3N2三角双锥共享顶点。两组K–N键的键长均为2.98埃（Å）；K–S键长则包含一个较短键长（3.14 Å）与两个较长键长（3.30 Å）。在第二个钾离子位点中，K⁺采取六配位几何构型，与两个等价的N³⁻离子和三个S²⁻离子配位。其K–N键长分为一组较短键长（2.91 Å）与一组较长键长（3.03 Å）；K–S键长则包含一个较短键长（3.01 Å）与两个较长键长（3.45 Å）。存在两个不等价的铼离子（Re3+）位点。在第一个铼离子位点中，Re³⁺以矩形跷跷板型配位几何与四个S²⁻离子配位，Re–S键的键距分布范围为2.39~2.44 Å。在第二个铼离子位点中，Re³⁺与五个S²⁻离子配位形成ReS5四方锥结构；该结构通过一个顶角与一个ReS5四方锥共享配位顶点，通过顶角与三个等价的KS3N2三角双锥共享配位顶点，并通过边与两个等价的ReS5四方锥共享配位边。其Re–S键的键距分布范围为2.42~2.47 Å。C²⁺以单键配位几何与一个N³⁻离子键合，C–N键长为1.19 Å。N³⁻采取畸变单键配位几何，与四个K⁺离子和一个C²⁺离子键合。存在四个不等价的S²⁻离子位点。在第一个硫离子位点中，S²⁻采取四配位几何构型，与一个K⁺离子和三个Re³⁺离子键合。在第二个硫离子位点中，S²⁻采取五配位几何构型，与三个Re³⁺离子键合。在第三个硫离子位点中，S²⁻采取五配位几何构型，与三个K⁺离子和两个等价的Re³⁺离子键合。在第四个硫离子位点中，S²⁻采取畸变矩形跷跷板型配位几何，与一个K⁺离子和三个Re³⁺离子键合。