Materials Data on CuNiSbS3 by Materials Project

NiCuSbS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ni–S bond distances ranging from 2.23–2.25 Å. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.31 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ni2+, two equivalent Cu1+, and one Sb3+ atom to form distorted SCu2NiSb tetrahedra that share corners with two equivalent SCu2NiSb tetrahedra, corners with three equivalent SCuNi2Sb trigonal pyramids, and an edgeedge with one SCuNi2Sb trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Ni2+, one Cu1+, and one Sb3+ atom to form distorted SCuNi2Sb trigonal pyramids that share corners with three equivalent SCu2NiSb tetrahedra, corners with two equivalent SCuNi2Sb trigonal pyramids, and an edgeedge with one SCu2NiSb tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ni2+, one Cu1+, and two equivalent Sb3+ atoms.NiCuSbS3晶体属于正交晶系的P2₁2₁2₁空间群，其结构为三维骨架。镍(II)离子（Ni²+）以矩形跷跷板型配位几何与4个硫离子（S²-）成键，Ni-S键长分布在2.23~2.25埃（Å）之间。铜(I)离子（Cu1+）与4个硫离子（S²-）配位形成共顶CuS4四面体，Cu-S键长分布在2.28~2.31埃（Å）之间。锑(III)离子（Sb³+）以矩形跷跷板型配位几何与4个硫离子（S²-）成键，Sb-S键长分布在2.55~2.90埃（Å）之间。体系中存在3种不等价的硫离子配位位点： 在第一种硫离子位点中，S²-与1个镍(II)离子（Ni²+）、2个等价铜(I)离子（Cu1+）以及1个锑(III)离子（Sb³+）成键，形成畸变的SCu₂NiSb四面体；该四面体分别与2个等价的SCu₂NiSb四面体共顶、与3个等价的SCuNi₂Sb三角锥共顶，并与1个SCuNi₂Sb三角锥共边。 在第二种硫离子位点中，S²-与2个等价镍(II)离子（Ni²+）、1个铜(I)离子（Cu1+）以及1个锑(III)离子（Sb³+）成键，形成畸变的SCuNi₂Sb三角锥；该三角锥分别与3个等价的SCu₂NiSb四面体共顶、与2个等价的SCuNi₂Sb三角锥共顶，并与1个SCu₂NiSb四面体共边。 在第三种硫离子位点中，S²-采取四配位配位几何，与1个镍(II)离子（Ni²+）、1个铜(I)离子（Cu1+）以及2个等价锑(III)离子（Sb³+）成键。