NbCuSe2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nb(1) and one Cu(1) atom.
NbCuSe2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. Nb(1) is bonded in a 6-coordinate geometry to three equivalent Se(1) and three equivalent Se(2) atoms. All Nb(1)-Se(1) bond lengths are 2.67 Å. All Nb(1)-Se(2) bond lengths are 2.63 Å. Cu(1) is bonded to one Se(2) and three equivalent Se(1) atoms to form distorted corner-sharing CuSe4 trigonal pyramids. The Cu(1)-Se(2) bond length is 2.35 Å. All Cu(1)-Se(1) bond lengths are 2.44 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to three equivalent Nb(1) and three equivalent Cu(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to three equivalent Nb(1) and one Cu(1) atom.