Ni3Se4(O5Cl)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Se(1) and one Se(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Ni(2) atoms.
Ni3Se4(O5Cl)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. Both Ni(1)-O(4) bond lengths are 2.08 Å. Both Ni(1)-O(5) bond lengths are 2.08 Å. Both Ni(1)-Cl(1) bond lengths are 2.36 Å. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent Cl(1) atoms to form edge-sharing NiCl2O4 octahedra. The Ni(2)-O(2) bond length is 2.02 Å. The Ni(2)-O(3) bond length is 2.02 Å. The Ni(2)-O(4) bond length is 2.07 Å. The Ni(2)-O(5) bond length is 2.07 Å. Both Ni(2)-Cl(1) bond lengths are 2.44 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(4) atom. The Se(1)-O(1) bond length is 1.80 Å. The Se(1)-O(2) bond length is 1.67 Å. The Se(1)-O(4) bond length is 1.70 Å. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(1), one O(3), and one O(5) atom. The Se(2)-O(1) bond length is 1.80 Å. The Se(2)-O(3) bond length is 1.67 Å. The Se(2)-O(5) bond length is 1.70 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Se(1) and one Se(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Ni(2) and one Se(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ni(1), one Ni(2), and one Se(2) atom. Cl(1) is bonded in a distorted T-shaped geometry to one Ni(1) and two equivalent Ni(2) atoms.