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.